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Table 1 The results of identification and quantification

From: IQMNMR: Open source software using time-domain NMR data for automated identification and quantification of metabolites in batches

Name

Measured

Concentration

(mM)

True

Concentration (mM)

Relative

error

Acetic acid

0

1.91

 

Adonitol

0

0

 

Agmatine

23.94

27.76

13.76

Alanine

0

0

 

beta-Alanine

8.34

14.08

40.77

alpha-Ketoglutaric acid

1.83

1.81

1.27

Methyl 4-aminobutyrate

8.70

10.95

20.50

4-(2-Aminoethyl)morpholine

0

0

 

Anthranilic acid

0

0

 

L-Arginine

0

0

 

L-Ascorbate

0

0

 

L-Asparagine

17.39

21.83

20.34

Benzoate

0

0

 

trans-Cinnamic acid

7.22

5.086

42.03

Citrate

3.57

2.92

22.15

Ethanol

0

0

 

D-Galactono-1,4-lactone

0

24.73

 

L-Glutamic acid

0

0

 

L-Histidine

0

0

 

Homogentisic acid

0

0

 

O-Succinyl-L-homoserine

0

0

 

Imidazole

0

0

 

Inosine 5'-monophosphate

0

0

 

L-Isoleucine

20.35

21.03

3.25

L-Kynurenine

8.048

5.48

46.76

Malic acid

22.10

27.65

20.10

N-Acetyl-D-mannosamine

10.56

17.90

41.02

L-Methionine methylsulfonium iodide

9.60

8.84

8.64

3-Methyl-2-oxobutanoic acid

0

0

 

Nicotinic acid

0

0

 

Nicotine

12.20

8.10

35.75

4-Nitrocatechol

15.70

12.02

30.65

N(alpha)-Acetyl-DL-ornithine

0

0

 

Phenol

0

0

 

Phenylacetic acid

0

0

 

L-Phenylalanine

10.85

21.75

50.10

DL-Pipecolic acid

0

0

 

Polygalacturonic acid

0

0

 

L-Proline

0

0

 

trans-4-Hydroxy-L-proline

0

0

 

Pyridoxal-5-phosphate

41.34

19.61

110.78

Quinolinic acid

16.69

16.51

1.04

D-Ribulose 5-phosphate

0

0

 

Sarcosine

0

0

 

L-Serine

0

0

 

L-Threonine

10.45

13.12

20.37

D-Trehalose

0

0

 

Trigonelline

0

0

 

Tryptamine

0

0

 

Tyramine

0

0

 

L-Tyrosine

0

0

 

Uracil

0

0

 

Uridine

8.28

10.97

24.53

L-Valine

18.66

13.66

36.60