visions of future nmr applikation bruker users meeting ... · panic la jolla, steelyard analytics...

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 | info@spectralservice.de

Good Night!

Thank you for your attention!