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Table 3 Intra-sample, intra-day and inter-day validation

From: Simultaneous untargeted and targeted metabolomics profiling of underivatized primary metabolites in sulfur-deficient barley by ultra-high performance liquid chromatography-quadrupole/time-of-flight mass spectrometry

Compound

Intra-sample RSD (%) of RT

Intra-day RSD (%) of PA (n = 4)

Inter-day RSD (%) of PA (n = 4)

ESI

Fumaric acid

0.45

4.70

7.59

Succinic acid

0.34

5.61

8.77

Aspartic acid

0.00

2.42

5.46

Malic acid

0.45

6.97

9.83

Glutamic acid

0.00

5.41

7.07

Phospho(enol)pyruvic acid

2.48

4.88

9.97

Gallic acid

0.27

4.53

N.Q.

Cis-Aconitic acid

0.25

3.94

N.Q.

Shikimic acid

0.62

1.63

N.Q.

Azelaic acid

0.14

5.43

N.Q.

Citric acid

0.28

2.20

3.79

Isocitric acid

0.00

1.79

5.11

Gluconic acid

0.00

4.05

3.51

Kaempferol

0.07

4.70

N.Q.

Chlorogenic acid

0.17

4.27

N.Q.

Trehalose 6-phosphate

0.00

6.37

5.34

ESI+

Proline

0.42

4.02

1.91

Isoleucine

0.46

0.98

3.82

Leucine

0.20

2.32

7.24

Asparagine

0.00

7.024

7.91

Glutamine

0.00

2.32

4.30

Lysine

0.59

4.82

7.28

O-Acetyl-serine

0.96

2.74

4.90

Methionine

0.35

2.95

8.08

Histidine

0.00

3.32

2.85

Phenylalanine

0.13

2.02

3.81

Arginine

0.00

3.89

3.76

Tyrosine

0.35

1.26

7.14

Tryptophan

0.00

4.85

4.60

Thiamine

0.77

5.82

4.11

Glutathione reduced

0.52

6.09

8.94

S-adenosyl-methionine

1.13

5.95

5.78

Glutathione oxidized

0.21

2.48

8.72

  1. Sample RSD (%) of RT was calculated from ten repeated injections of the same extract (replicate 1). Intra-day and inter-day RSD (%) were calculated from four biological replicates. Inter-day quantification was realized within 6 months
  2. RT Retention time, PA peak area, N.Q. not quantified