visions of future nmr applikation bruker users meeting ... · panic la jolla, steelyard analytics...
TRANSCRIPT
Bernd Diehl, Spectral Service AG
Visions of Future NMR Applikation
Bruker Users Meeting, March 4. 2018,
PANIC La Jolla,
STEELYARD ANALYTICS
2
3
Structure Elucidation
APINutraceuticalsForensics
Fuels
Lipids
Cosmetics
FOOD Research
Excipients
Diagnostics
Future of NMR Spectroscopy/Spectrometrie
Provenience
Good Morning; Go West !
Naturals
Target/Non-Target
Coffee Single Bean Analysis
Sugar Beet
Sugar Cane
Mix mit ≥ 20% Sugar
Cane
Sugar 13C Natural Isotope Ddistribution
2.562.582.602.622.642.662.682.702.722.74 ppm
Ca
Mg2 min
Mineral Water
35Cl
4 2 0 ppm4 2 0 ppm
23Na128 sec 13 min
2.42.52.62.72.82.93.03.13.2 ppm
39.8
6
0.90
80.0
0
© Spectral Service AG
Ca-EDTA
Mg-EDTA
Mg
Ca
2.42.52.62.72.82.93.03.13.2 ppm
11.2
5
39.6
8
22.5
0
80.0
0
Salt 40Ca? 23Mg?
1.01.52.02.53.03.54.04.55.0 ppm
TAG
Lactose
1,5 %
3,5 %
Milk
3,5 % vs. 1,5 %
Fresh Milk
Lactulose
Heated Milk
Lactulose Marker for Heating
Milk
Chocolate
1.52.02.53.03.54.04.55.05.5 ppm
3.63.84.0 ppm
Theobromin
Coffein
7.07.27.4 ppm10.0 ppm
Vanillin
Rapeseed oil in Diesel by 1H NMR
(ppm)
3.43.84.24.65.05.412
.7
22.4
105.6
0.00.81.62.43.24.04.85.66.47.28.08.89.6
Kerosin
9.5 9.0 8.5 8.0 7.5 7.0 6.5 6.0 5.5 5.0 4.5 4.0 3.5 3.0 2.5 2.0 1.5 1.0 0.5 ppm
ASTM Standard, D 3701 - 01 (2006), Book of Standards
1.52.02.53.03.54.04.55.05.5 ppm
2.20 ppm
3.6 ppm
5.3 ppm
ppm
5.1 ppm9.8 ppm 7.4 ppm 1.0 ppm
0.70 ppm
4.9 ppm 2.8 ppm
2.1 ppm
JV
POV
AV
FFA
1,2 DAG1,3 DAG
Toc.-3
Squalene
Sterols
unsat.
18:3 18:2
Edible Oils
1.52.02.53.03.54.04.55.05.5 ppm
1.41.6 ppm
Ethanol
Arginin
1,2 Propandiol
Shelf life!
Fruits
Smoothie
1.01.52.02.53.03.54.04.55.05.5 ppm
1.01.52.02.5 ppm
Vegetable or Herbal MedicineAloe Vera
2.702.802.903.003.20 (ppm)
600 MHz cryo probe
Dual Display
GEL
WL
2.22.32.42.52.62.7 ppm
Mg Ca
Aloverose
5.4 ppm ppm 1.01.21.41.61.8 ppm4.2 ppm
5.4 ppm ppm 1.01.21.41.61.8 ppm4.2 ppm
5.4 ppm ppm 1.01.21.41.61.8 ppm4.2 ppm
Bees Wax Candle
Palm Oil Candle
Stearin Candle
Candles
170.0170.5171.0171.5172.0172.5173.0173.5174.0174.5175.0175.5176.0 ppm
169.70
170.02
170.17
170.32
170.36
170.68
171.24
171.30
171.38
171.42
171.48
171.59
171.62
171.75
171.78
172.52
172.56
173.01
176.17
176.18
Gln
AspLeu
Ala
Lys
Met
Arg
Val
Ile
Phe
Thr
His
Ser
Gly
Pro
AspGln
TyrCys
Beverages Coke:
-80 -60 -40 -20 0 20 40
-4
-2
0
2
4
6
Premium Brand 1 Premium Brand 2 Discount Brand 3 Discount Brand 4 Discount Brand 5 Discount Brand 6 Discount Brand 7
PC
7
PC2
Wine, Spirits,
-19 8 7 6 5 4 3 2 1 0 ppm
Ethanol
after 3 h
BAKHuman-specific lipoproteins
Indicator for hemolysis
Blood Sweat and Tears!!!
Test Item PEG Diol Ester Aromatic Betain SiliconA - Gly TG PhE - +B + Gly TG BS, PhE + -C - Gly, PG, iBu Phthalat? - -D - But, iBu, Me TG PhE, PHB - +E - Gly, PG iPr TG PhE - -F + Gly Et, Alk BS, PhE - +G + PG Me PHB + +H + - iPr, Me TG PHB - -I + Gly TG - -J + Gly, But TG PhE - +K - Gly, PG iPr TG PhE - -L - Gly TG PhE - -M + Gly, PG, iBu TG - +N + Gly, PG - +
Gly GlycerinTG Triglycerid (Öl)PG PropylenglycolBut ButylenglycoliPr IsopropylesterMe MethylesterPhE PhenoxyethanolBS BenzöesäurePHB p-Hydroxybenzoesäure
Shower Gel
7.27.37.47.57.67.77.87.98.0 ppm
Summary:
Spectral Service AG
Emil-Hoffmann-Str. 33 | 50996 Cologne (Germany) | Phone: +49 2236 96947-0 | [email protected]
Good Night!
Thank you for your attention!