![Page 1: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/1.jpg)
Bernd Diehl, Spectral Service AG
Visions of Future NMR Applikation
Bruker Users Meeting, March 4. 2018,
PANIC La Jolla,
STEELYARD ANALYTICS
![Page 2: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/2.jpg)
2
![Page 3: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/3.jpg)
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
![Page 4: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/4.jpg)
Coffee Single Bean Analysis
![Page 5: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/5.jpg)
Sugar Beet
Sugar Cane
Mix mit ≥ 20% Sugar
Cane
Sugar 13C Natural Isotope Ddistribution
![Page 6: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/6.jpg)
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
![Page 7: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/7.jpg)
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?
![Page 8: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/8.jpg)
1.01.52.02.53.03.54.04.55.0 ppm
TAG
Lactose
1,5 %
3,5 %
Milk
3,5 % vs. 1,5 %
![Page 9: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/9.jpg)
Fresh Milk
Lactulose
Heated Milk
Lactulose Marker for Heating
Milk
![Page 10: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/10.jpg)
![Page 11: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/11.jpg)
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
![Page 12: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/12.jpg)
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
![Page 13: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/13.jpg)
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
![Page 14: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/14.jpg)
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
![Page 15: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/15.jpg)
1.52.02.53.03.54.04.55.05.5 ppm
1.41.6 ppm
Ethanol
Arginin
1,2 Propandiol
Shelf life!
Fruits
![Page 16: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/16.jpg)
Smoothie
1.01.52.02.53.03.54.04.55.05.5 ppm
1.01.52.02.5 ppm
![Page 17: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/17.jpg)
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
![Page 18: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/18.jpg)
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
![Page 19: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/19.jpg)
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
![Page 20: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/20.jpg)
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
![Page 21: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/21.jpg)
Wine, Spirits,
![Page 22: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/22.jpg)
-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!!!
![Page 23: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/23.jpg)
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
![Page 24: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/24.jpg)
7.27.37.47.57.67.77.87.98.0 ppm
Summary:
![Page 25: Visions of Future NMR Applikation Bruker Users Meeting ... · PANIC La Jolla, STEELYARD ANALYTICS ... 171.6 2 171.7 5 171.7 8 172.5 2 172.5 6 173.0 1 176.1 7 176.1 8 Gln Asp Leu Ala](https://reader035.vdocument.in/reader035/viewer/2022071107/5fe1db287855d85a283f60ee/html5/thumbnails/25.jpg)
Spectral Service AG
Emil-Hoffmann-Str. 33 | 50996 Cologne (Germany) | Phone: +49 2236 96947-0 | [email protected]
Good Night!
Thank you for your attention!