Table 2 Metabolites significantly increased with increased Procalcitonin over days 0–7.

From: Procalcitonin metabolomics in the critically ill reveal relationships between inflammation intensity and energy utilization pathways

Metabolite

β coefficient metabolite

p-value

− log10p

q-value

Super pathway

Sub pathway

3-Hydroxybutyrylcarnitine (C3-DC)

4.17

1.19 E−04

3.92

6.78 E−04

Lipid

Short-chain acylcarnitine

Succinylcarnitine (C4)

4.22

7.58 E−04

3.12

3.17 E−03

Energy

Short-chain acylcarnitine

Tiglyl carnitine (C5)

4.42

9.86 E−05

4.01

5.89 E−04

Amino acid

Short-chain acylcarnitine

2-Methylbutyroylcarnitine (C5)

3.73

4.04 E−04

3.39

1.86 E−03

Amino acid

Short-chain acylcarnitine

Adipoylcarnitine (C6-DC)

4.42

1.50 E−05

4.82

1.20 E−04

Lipid

Short-chain acylcarnitine

3-Methyladipoylcarnitine (C7-DC)

3.08

4.32 E−03

2.36

1.45 E−02

Lipid

Short-chain acylcarnitine

Octanoylcarnitine (C8)

4.09

3.83 E−04

3.42

1.79 E−03

Lipid

Medium-chain acylcarnitine

Suberoylcarnitine (C8-DC)

3.19

5.57 E–−04

3.25

2.45 E−03

Lipid

Medium-chain acylcarnitine

cis-4-Decenoylcarnitine (C10:1)

4.12

7.12 E−04

3.15

2.99 E−03

Lipid

Medium-chain acylcarnitine

Decanoylcarnitine (C10)

3.94

6.74 E−04

3.17

2.86 E−03

Lipid

Medium-chain Acylcarnitine

3-Methyladipate

5.74

7.40 E−09

8.13

1.91 E−07

Lipid

Fatty acid, dicarboxylate

Adipate

3.00

4.31 E−03

2.37

1.45 E−02

Lipid

Fatty acid, dicarboxylate

3-Hydroxyadipatea

2.91

1.89 E−03

2.72

7.03 E−03

Lipid

Fatty acid, dicarboxylate

2-Hydroxyadipate

2.77

3.30 E−03

2.48

1.15 E−02

Lipid

Fatty acid, dicarboxylate

heptenedioate (C7:1-DC)a

3.08

1.83 E−03

2.74

6.83 E−03

Lipid

Fatty acid, dicarboxylate

Suberate (C8-DC)

4.26

9.47 E−05

4.02

5.80 E−04

Lipid

Fatty acid, dicarboxylate

Dodecanedioate (C12)

3.41

3.01 E−04

3.52

1.46 E–03

Lipid

Fatty acid, dicarboxylate

Dodecenedioate (C12:1-DC)a

2.69

4.47 E−03

2.35

1.50 E−02

Lipid

Fatty acid, dicarboxylate

Hexadecanedioate (C16)

3.43

2.75 E−04

3.56

1.35 E−03

Lipid

Fatty acid, dicarboxylate

Octadecadienedioate (C18:2-DC)a

3.81

2.86 E−04

3.54

1.40 E−03

Lipid

Fatty acid, dicarboxylate

Octadecenedioate (C18:1-DC)a

3.09

1.50 E−03

2.83

5.82 E−03

Lipid

Fatty acid, dicarboxylate

Octadecanedioate (C18)

2.51

7.54 E−03

2.12

2.32 E−02

Lipid

Fatty acid, dicarboxylate

Eicosanodioate (C20-DC)

4.77

6.57 E−04

3.18

2.80 E−03

Lipid

Fatty acid, dicarboxylate

Methylsuccinate

7.44

1.87 E−10

9.73

8.31 E−09

Amino acid

BCAA metabolism

3-Methylglutaconate

6.46

7.79 E−09

8.11

1.96 E−07

Amino acid

BCAA metabolism

2,3-Dihydroxy-2-methylbutyrate

6.44

2.75 E−09

8.56

8.70 E−08

Amino acid

BCAA metabolism

3-Hydroxy-2-ethylpropionate

5.22

1.64 E−04

3.79

8.72 E−04

Amino acid

BCAA metabolism

N-Acetylvaline

5.19

6.79 E−04

3.17

2.87 E−03

Amino acid

BCAA metabolism

beta-Hydroxyisovalerate

5.16

1.30 E−04

3.89

7.20 E−04

Amino acid

BCAA metabolism

N-Acetylisoleucine

4.25

2.35 E−03

2.63

8.50 E−03

Amino acid

BCAA metabolism

Ethylmalonate

4.16

1.29 E−03

2.89

5.21 E−03

Amino acid

BCAA metabolism

Isovalerylglycine

2.29

1.52 E−02

1.82

4.08 E−02

Amino acid

BCAA metabolism

Sedoheptulose

4.78

2.40 E−05

4.62

1.83 E−04

Carbohydrate

Pentose metabolism

Arabonate/xylonate

4.37

5.22 E−04

3.28

2.35 E−03

Carbohydrate

Pentose metabolism

Ribonate

3.98

3.03 E−03

2.52

1.07 E−02

Carbohydrate

Pentose metabolism

Arabinose

3.60

1.31 E−03

2.88

5.26 E−03

Carbohydrate

Pentose metabolism

Ribitol

3.26

1.30 E−02

1.89

3.61 E−02

Carbohydrate

Pentose metabolism

  1. Using repeated measures data (day 0, 3 and 7), the association between relative quantitation of each individual metabolite noted above and Procalcitonin levels over time were determined utilizing linear mixed-effects models correcting for age, sex, baseline 25(OH)D, absolute increase in 25(OH)D, SAPS II, admission diagnosis, plasma day and an individual subject-specific random-intercept. All significant mixed-effects associations have false discovery rate adjusted p-value (q-value) < 0.05. BCAA is Branched-Chain Amino Acids inclusive of Leucine, Isoleucine and Valine. For the Acylcarnitines sub pathway: a capital C is followed by the number of carbons within the fatty acyl group attached to the carnitine. A colon followed by a number is one or more unsaturated carbons in the acylcarnitine ester (i.e. C10:1 is a monounsaturated C10 acylcarnitine). DC following the carbon number is a dicarboxylic acylcarnitine.
  2. aPutative identification (Level 2) where predictive or externally acquired structure evidence is present when a reference standard does not exist.
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