Table 2 Metabolites/signals that predicted HDP, GH, PE, PTB, and sPTB in multiple logistic regression models (LC–MS).

From: Untargeted analysis of first trimester serum to reveal biomarkers of pregnancy complications: a case–control discovery phase study

Annotated metabolite/signala

Odds ratio

95% CI

p value

AUC

Difference from baseline model AUCb (difference, 95%CI)

Signal

Annotation/identification

Ontology

     

HDP

13.34_590.3324m/z

Glycochenodeoxycholic acid 3-glucuronide

PDdc

5.43

(2.03, 14.52)

0.001

0.954

0.217 (0.132, 0.301)

14.10_507.2291n

N/A

N/A

0.29

(0.12, 0.70)

0.006

15.97_541.3860m/z

Ganoderiol C

PDd

0.24

(0.11, 0.56)

0.001

3.07_164.0740m/z

S-ethyl-dl-Homocysteine

PDd

0.14

(0.04, 0.42)

0.001

13.84_541.2983m/z

Thr-Pro-Pro-Val-Gln

PDc

3.83

(1.87, 7.83)

0.0002

7.21_327.1227m/z

Gibberellin A87

PDd

5.57

(2.49, 12.44)

< .0001

15.48_557.3022n

 

N/A

4.11

(2.03, 8.30)

< .0001

2.77_285.1021m/z

Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester

PDd

4.37

(1.89, 10.11)

0.001

GH

0.59_746.6045n

N/A

N/A

0.34

(0.14, 0.81)

0.015

0.945

0.202 (0.101, 0.303)

8.66_762.1452m/z

N/A

N/A

0.10

(0.01, 0.83)

0.033

14.20_687.3556m/z

Neomenthol-glucuronide

PDb

4.58

(1.75, 11.98)

0.002

12.74_412.2842m/z

N/A

N/A

0.12

(0.03, 0.53)

0.006

4.44_180.1181m/z

Dibenzylamine

PDd

0.31

(0.11, 0.89)

0.029

7.16_208.1212n

Pilocarpine

PDc

2.74

(1.29, 5.81)

0.009

11.28_219.1743m/z

2,6-Di-tert-butyl-4-hydroxymethylphenol

PDa

2.57

(1.05, 6.32)

0.040

PE

6.30_477.7721m/z

N/A

N/A

3.82

(1.53, 9.52)

0.004

0.95

0.3362 (0.1711, 0.5013)

11.36_299.2368m/z

Bolasterone

PDa

9.53

(1.79, 50.80)

0.008

15.48_549.3277n

N/A

N/A

4.36

(1.68, 11.31)

0.002

5.86_313.1070m/z

Cerasinone

PDb

3.14

(1.46, 6.75)

0.004

PTB

1.48_269.0264m/z

{3-[(2E)-3-phenylprop-2-enoyl]phenyl}oxidanesulfonic acid

PDd

0.56

(0.35, 0.89)

0.014

0.821

0.157 (0.068, 0.246)

0.77_259.0050m/z

1-Propenyl 1-(1-propenylthio)propyl disulfide

PDd

0.61

(0.39, 0.94)

0.026

3.07_162.0551m/z

Indole-2-carboxylic acid

PDd

0.57

(0.36, 0.90)

0.017

15.66_770.4609n

N/A

N/A

2.36

(1.44, 3.87)

0.001

10.49_471.3162m/z

N/A

N/A

1.82

(1.18, 2.80)

0.007

sPTB

15.97_203.1430m/z

Anisoxide

PDc

2.06

(1.27, 3.35)

0.003

0.865

0.307 (0.196, 0.419)

4.80_178.0863m/z)

5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol

PDc

0.46

(0.24, 0.90)

0.023

8.66_1.99.1309m/z

Di(propylene glycol) propyl ether

PDc

0.24

(0.10, 0.55)

0.001

15.66_770.4609n

N/A

PDc

2.64

(1.47, 4.75)

0.001

5.53_230.0424m/z

5-Phosphoribosylamine

PDc

0.26

(0.11, 0.63)

0.003

2.77_285.1021m/z

Phosphonic acid, 1,2-ethanediylbis-, tetraethyl ester

PDd

2.11

(1.34, 3.32)

0.001

  1. HDP, any hypertensive disorder of pregnancy; GH, gestational hypertension; PE, pre-eclampsia, PTB, preterm birth; sPTB, spontaneous preterm birth.
  2. aUPLC-HRC-MS signal (signal) with predictive value was described with retention time (RT) and exact mass (m/z, or n). The exact neutral mass (n) for a signal was calculated based on two or more than two adducts that were captured for the same molecule. Signals were identified or annotated via matching to an In-house Experimental Standards Library generated by acquiring data for over 1000 compounds under identical conditions to study samples, as well as to public database (including HMDB, NIST, Metlin). N/A, signal was not matched with any of the libraries or database.
  3. bBaseline model includes only covariates. HDP: BMI at first prenatal care visit, illegal drug use in the year before pregnancy, gravidity; GH: BMI at first prenatal care visit, illegal drug use in the year before pregnancy, gravidity; PE: illegal drug use in the year before pregnancy, gravidity; PTB: obesity, and illegal drug use in the year before pregnancy, gravidity; sPTB: gravidity.
  4. cOntology levels: PDa, annotation based on matching with public database via exact mass (MS) and experimental tandem mass (MS/MS), it could be the listed compound, or the isomer or derivatives of the listed compound; PDb, annotation based on matching with public database via MS and predict MS/MS; PDc, annotation for the listed compound based on matching with public database via MS and isotopic similarity or adducts; PDd annotation for listed compound based on matching with public database via MS; N/A, signal was not matched with any of the libraries or database.
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