curating and sharing structures and spectra for the
TRANSCRIPT
1
Curating and Sharing Structures and Spectra for the
Environmental Community
Emma SchymanskiLuxembourg Centre for Systems Biomedicine (LCSB) University of Luxembourg
Email emmaschymanskiunilu
Antony J Williams (NCCT US EPA Research Triangle Park NC USA)
Image copy wwwseanoakleycom
The views expressed in this presentation are those of the authors and do not necessarily reflect the views or policies of the US Environmental Protection Agency
2
The Goal
Aligizakis et al in prep
o To identify as many substances in environmental samples with high resolution mass spectrometry as possible
NORMAN Digital Sample Freezing Platform- Retrospective screening across Europe
3
The Goal
o To identify as many substances in environmental samples with high resolution mass spectrometry as possible
o To do this we needbull Mass Spectra in reference libraries bull Metadata
(and fancy computational methods hellip but thatrsquos another storyhellip)
4
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
5
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
2
The Goal
Aligizakis et al in prep
o To identify as many substances in environmental samples with high resolution mass spectrometry as possible
NORMAN Digital Sample Freezing Platform- Retrospective screening across Europe
3
The Goal
o To identify as many substances in environmental samples with high resolution mass spectrometry as possible
o To do this we needbull Mass Spectra in reference libraries bull Metadata
(and fancy computational methods hellip but thatrsquos another storyhellip)
4
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
5
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
3
The Goal
o To identify as many substances in environmental samples with high resolution mass spectrometry as possible
o To do this we needbull Mass Spectra in reference libraries bull Metadata
(and fancy computational methods hellip but thatrsquos another storyhellip)
4
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
5
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
4
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
5
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
5
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
6
The Power of the Metadata (Top 1 ranks)
Schymanski et al 2017 J Cheminf DOI 101186s13321-017-0207-1 wwwcasmi-contestorg
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
7
MetFrag23 Non-target Identification
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
Status 2010 =gt 2016
5 ppm0001 Da
mz [M-H]-
2139637ChemSpider
orPubChemplusmn 5 ppm
23
RT 454 min355 InChIRTs
ReferencesExternal RefsData SourcesRSC CountPubMed Count
Suspect Lists
MSMS1340054 3396891500001 772712139607 632466
Elements CNS
S OO
OH
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
8
Non-target Identification and Metadata
Example from Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
o Helps prioritize interesting candidates rapidly hellipo hellipassuming candidates are in databases hellip o httpsmsbiipb-halledeMetFragBeta
Ruttkies Schymanski Wolf Hollender Neumann (2016) J Cheminf 2016 DOI 101186s13321-016-0115-9
One candidate stands out already
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
9
Suspect Screening Allows Efficient Data Exploration
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
10
NORMAN Suspect Exchange amp SusDato httpwwwnorman-networkcomq=node236
Schymanski Aalizadeh et al in prep
ReferencesFull Lists InChIKeys
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
11
o Now 23 lists available online hellip from small to large
Specialised Lists through to Market Lists
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
12
hellipbut not all are what they seemhellip
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
13
Example Eawag Surfactant List
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
14
Eawag Surfactant List (after many late nightshellip)
Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
httpscomptoxepagovdashboardchemical_listseawagsurf
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
15
Eawag Surfactant List in CompTox Dashboard
Schymanski Grulke Williams et al in prep amp Williams et al 2017 J Cheminformatics 961 DOI 101186s13321-017-0247-6
httpscomptoxepagovdashboardchemical_listseawagsurf
CDK Depict
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
16
Cross-Linking with Lists in CompTox Dashboard
See next slide hellip
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
17
Supporting Evidence for Homologues
Stravs et al (2013) J Mass Spectrom 48(1)89-99 DOI 101002jms3131
OHSO
O
CH3
O
OHm n
SPA-9C
m+n=6
Formulas httpsourceforgenetprojectsgenformMeringer et al 2011 MATCH 65 259-290Data Schymanski et al 2014 ESampT 48 1811-1818 DOI 101021es4044374
Chromatography and MSMS Annotation
Literature LIT0003435Sample ETS00002Standard ETS00016171920
httpsgithubcomMassBankRMassBank
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
18
Using Generic Structures for ScreeningLinking
o httpsgithubcomschymaneRChemMass
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
19
Toolkit compatibility will be vital for us hellip
o httpsgithubcomcdkdepictissues7
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
20
hellip to enable world-wide exchange of suspects
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
NORMAN Suspect List Exchange httpwwwnorman-networkcomq=node236
Tentatively Identified Spectra httpgoogl0t7jGp
Hits in GNPS MassIVE datasetsTPs in skin httpgooglNmO4txSurfactants httpgoogl7sY9Pf
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
21
Acknowledgements
emmaschymanskiuniluFurther Informationwwwmassbankeu
httpwwwnorman-networkcomq=node236httpsgithubcomMassBankRMassBank
httpscomptoxepagovdashboardhttpswwwenunilulcsb
eu
23
EU Grant 603437
Stellan FischerKEMI
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
22
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
23
2015 European Non-target Screening Trial
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
CroatianWater
RWS
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
24
Homologous Series Detection
M Loos amp H Singer 2017 J Cheminf DOI 101186s13321-017-0197-z amp Schymanski et al 2014 ESampT DOI 101021es4044374
httpwwwenvihomologeawagch
Search for discrete mass differences S OO
OH
CH3CH3
m
n
C9H19
OO
S
O
O
OHm
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
25
Surfactant Screening From Literature
Schymanski et al (2014) ESampT 48 1811-1818 DOI 101021es4044374
Literature sourceso Formulas masses (ions) retention times and intensitieso Spectra of selected compounds (different instruments)
Gonzalez et al Rapid Comm Mass Spec 2008 22 1445-54
Lara-Martin et al EST 2010 44 1670-1676
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
26
2015 European Non-target Screening Trial
Schymanski et al 2014 ESampT DOI 101021es5002105 amp Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
Peak picking
Non-target HR-MS(MS) Acquisition
TargetScreening
SuspectScreening
Non-targetScreening
StartLevel 1 Confirmed Structure
by reference standard
Level 2 Probable Structureby librarydiagnostic evidence
StartLevel 3 Tentative Candidate(s)
suspect substructure class
Level 4 Unequivocal Molecular Formulainsufficient structural evidence
StartLevel 5 Mass of Interest
multiple detection trends hellip
ldquodowngradingrdquo with contradictory evidence
Increasing identificationconfidence
Target list Suspect list
Peak picking or XICs
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
27
Reported Identification Depended on Source List
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
TerbutylazineDetects 12 Refs 220
SebutylazineDetects 3 Refs 51
PropazineDetects 3 Refs 201C 9
H 16C
lN5
mz
229
109
4 Da
N
NN
Cl
NH
CH3
NH CH3
CH3
CH3
(no related compound at
this mass)N
NN
Cl
NH CH3NH
CH3
CH3N
NN
Cl
NH CH3NH
CH3
CH3
CH3
SimazineDetects 4 Refs 518
Terbutylazine-desethylDetects 9 Refs 92
Sebutylazine-desethylDetects 1 Refs 14
C 7H 1
2ClN
5
mz
201
078
1 Da
N
NN
Cl
NH2NH
CH3
CH3
CH3
N
NN
Cl
NH2NH
CH3
CH3 N
NN
Cl
NHNH CH3CH3
(no related compound at
this mass)
Terbutylazine-desethyl-2-hydroxy
Detects 2 Refs 57
Sebutylazine-desethyl-2-hydroxy
Detects 0 Refs 3
Simazine-2-hydroxy
Detects 2 Refs 66
C 7H 1
3N5O
mz
183
112
0 Da
N
NN
NH2NH
OH
CH3
CH3
CH3
N
NN
OH
NH2NH
CH3
CH3N
NN
OH
NHNH CH3CH3
(no related compound at
this mass)
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
28
Enter NORMAN Suspect Exchange
Schymanski et al 2015 ABC DOI 101007s00216-015-8681-7
o hellippart of the NORMAN Databases Collection
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
29
Eawag Surfactant List in CompTox Dashboard
CDK Depict
httpswwwslidesharenetAntonyWilliamsmarkush-enumeration-to-manage-mesh-and-manipulate-substances-of-unknown-or-variable-composition
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
30
Curation never stops hellip
(many) more registrationshellip
Cleaning up lists to remove errorsUndefined mixtures (UVCBs)
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-
31
Target Suspect and Non-Target Screening
KNOWNS SUSPECTS No Prior Knowledge
HPLC separation and HR-MSMS
TARGET ANALYSIS
SUSPECT SCREENING
NON-TARGETSCREENING
Targets found Suspects found Masses of interest
(Molecular formula)
DATABASE SEARCH
STRUCTUREGENERATION
Confirmation and quantification of compounds present
Candidate selection (retention time MSMS calculated properties)
Sampling extraction (SPE) HPLC separation HR-MSMS
Time Effort amp Number of Compoundshellip
SUSPECTS
SPECTRUM SEARCH
Spectral match
- Slide Number 1
- The Goal
- The Goal
- Slide Number 4
- Slide Number 5
- Slide Number 6
- MetFrag23 Non-target Identification
- Non-target Identification and Metadata
- Suspect Screening Allows Efficient Data Exploration
- NORMAN Suspect Exchange amp SusDat
- Specialised Lists through to Market Lists
- hellipbut not all are what they seemhellip
- Example Eawag Surfactant List
- Eawag Surfactant List (after many late nightshellip)
- Eawag Surfactant List in CompTox Dashboard
- Cross-Linking with Lists in CompTox Dashboard
- Supporting Evidence for Homologues
- Using Generic Structures for ScreeningLinking
- Toolkit compatibility will be vital for us hellip
- hellip to enable world-wide exchange of suspects
- Acknowledgements
- Slide Number 22
- 2015 European Non-target Screening Trial
- Homologous Series Detection
- Surfactant Screening From Literature
- 2015 European Non-target Screening Trial
- Reported Identification Depended on Source List
- Enter NORMAN Suspect Exchange
- Eawag Surfactant List in CompTox Dashboard
- Curation never stops hellip
- Target Suspect and Non-Target Screening
-