automatic concurrent and multi-technique structure
TRANSCRIPT
Automatic Concurrent and Multi-Technique Verification
Presented By: Brent G. Pautler
PANIC 2017 User Meeting
20 February 2017
The Questions That Need Answers
• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?
Automated Structure Verification
The Questions That Need Answers
• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?
• Will other similar structures agree with these spectra?
Concurrent Verification
The Questions That Need Answers
• Are these spectra (NMR, MS, etc.) in agreement with the proposed structure?
• How would other similar structures agree with these spectra?
• What is the structure?
De-Novo Elucidation - Workflow
06-Mar-17 Advanced Chemistry Development, Inc. (ACD/Labs)
Molecular Weight MS, IR, known fragments
Computer Assisted Structure Elucidation
Spectral and Chemical Information
Molecular Connectivity
Proposed and validated Structures
ACD/SE: How much time does it take?
• Typical NMR processing and peak picking time: 30 min to 6 h
• 95% of the SE challenges required no more than 30 min for structure generation
ACD/Structure Elucidator
• A Mature Product (first released 15 years ago) constantly improved and enhanced.
• More than 150 peer-reviewed publications with 1,000’s of citations.
• A few hundred structures solved.
Rapid Identification Databases
• ACD/HNMR and CNMR DB >320,000 assigned chemical structures
• ACD/Structure Elucidator
>425,000 compounds >2,300,000 structural fragments
>4,000,000 PubChem compounds with predicted 13C NMR data
>22,000,000 ChemSpider compounds with predicted 13C, 1H, 19F, 31P, 15N NMR data
• Dictionary of Natural Products >220,000 compounds
• Marinlit >21,000 compounds (marine sources)
• AntiBase >35,000 compounds (microorganisms and higher fungi)
A Selection of Solved Structures
A Selection of Solved Structures
NMR Data Storage
Colleagues Benefit
Main Lab
Site 2/Lab 2
CRO/Lab 3
X
CH3
O
CH3 O
NHNH
N
OH OO N
H
CH3CH3
Automated Compound Verification
Multiple Structure Verification
1406-Mar-17
The Data Workflow
NMR Batch Verification
NMR Batch Verification
NMR Batch Verification Database Output
NMR Batch Verification Database Output
Questions?
Follow us on Twitter:@ACDLabs
Brent G. Paulter, Ph.D.Application [email protected]
Advanced Chemistry Development, Inc.8 King Street East, Suite 107Toronto, Ontario, Canada M5C 1B5Tel: 416-368-3435 x300Toll Free: 1-800-304-3988www.acdlabs.com
Meet ACD/Labs Staff: Booth #5