Table 1

The results of identification and quantification

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


Song et al. BMC Bioinformatics 2011 12:337   doi:10.1186/1471-2105-12-337

Open Data