Table 3 List of VCCs significantly altered in PCa group compared to controls

From: Identification of a biomarker panel for improvement of prostate cancer diagnosis by volatile metabolic profiling of urine

Chemical name (IUPAC) or common name	p-value	Variation ± uncertainty (%)	Effect size ± ES_SE	AUC	Spec.	Sens.	HMDB²⁹	Matrices	Potential biochemical pathway
Alpha-ketoaldehydes
Oxaldehyde ^L1 (Glyoxal)	0.0342	↓ 8.67 ± 4.23	↓ 0.48 ± 0.44	0.612	0.73	0.48	NA	–	Peroxidation of polyunsaturated fatty acids⁵⁰
2-Oxopropanal ^L1 (Methylglyoxal/ Pyruvaldehyde)	0.0101	↓ 22.35 ± 9.58	↓ 0.59 ± 0.45	0.638	0.76	0.53	HMDB01167	Urine; Blood²⁹	Pyruvate metabolism; Glycine, serine and threonine metabolism⁵⁰
Alkanals
Decanal ^L1	0.0210	↓ 18.28 ± 7.52	↓ 0.60 ± 0.45	0.649	0.76	0.55	HMDB0011623	Saliva; Feces; Urine; Blood²⁹	Alcohols and fatty acids metabolism; amino acids and carbohydrate catabolism^40,48
Alkenals
But-2-enal ^L1 (2-Butenal)	0.0040	↓ 22.64 ± 7.33	↓ 0.78 ± 0.46	0.686	0.78	0.56	HMDB0034233	Feces; Saliva²⁹	Lipid peroxidation^51,52
Alkanes
Hexadecane ^L1	0.0308	↑ 30.23 ± 10.86	↑ 0.54 ± 0.45	0.642	0.76	0.51	HMDB33792	Feces; Saliva²⁹	NA
Ketones
Butan-2-one ^L1 (2-Butanone)	0.0003^B	↑ 39.88 ± 8.81	↑ 0.84 ± 0.45	0.732	0.83	0.61	HMDB0000474	Saliva; Feces; Urine; Blood^10,29	Fatty acid and carbohydrate metabolisms⁵³
Pentan-2-one ^L1 (2-Pentanone)	0.0356	↑ 53.36 ± 18.02	↑ 0.52 ± 0.45	0.638	0.75	0.51	HMDB34235	Saliva; Feces; Urine²⁹	Fatty acid metabolism⁴¹
Cyclohexanone ^L1	0.0021^B	↑ 30.89 ± 8.65	↑ 0.69 ± 0.45	0.704	0.82	0.59	HMDB0003315	Feces²⁹	Fatty acid metabolism⁴¹
Aromatic aldehydes
3-Phenylpropanal ^L1 (3-Phenylpropionaldehyde)	<0.0001^B	↑ 38.35 ± 7.11	↑ 1.01 ± 0.47	0.757	0.85	0.65	HMDB33716	-	Alcohols and fatty acids metabolism; amino acids and carbohydrate catabolisms^40,48
2-Phenylacetaldehyde ^L1 (Phenylacetaldehyde)	<0.0001^B	↑ 50.66 ± 15.08	↑ 0.60 ± 0.45	0.765	0.85	0.65	HMDB06236	Feces²⁹	Phenylalanine metabolism²⁰
Unidentified VCCs
Unknown 12 ^L4	0.0026	↑ 136.48 ± 25.12	↑ 0.72 ± 0.45	0.698	0.81	0.58	NA	–	–
Unknown 13 ^L4	0.0126	↓ 21.71 ± 8.37	↓ 0.65 ± 0.45	0.669	0.78	0.54	NA	–	–

The statistical significance (p-values), percentage of variation, effect size (ES), standard error (ES_SE), AUC, specificity (spec.) and sensitivity (sens.) are represented for each VCC, as well as the HMDB (human metabolome database) code (when available), the matrices where the compound was previously found and the potential biochemical pathways where the compound participates
NA not available
^L1Identified metabolites (GC-MS analysis of the metabolite of interest and a chemical reference standard of suspected structural equivalence, with all analyses performed under identical analytical conditions within the same laboratory)⁵⁴
^L2Putatively annotated compounds (spectral (MS) similarity with NIST database) when standards were not commercially available⁵⁴
^L4Unidentified⁵⁴
^BAlterations remaining significant after Bonferroni correction, with cut-off p-value of 0.0025 (0.05 divided by 20 analysed VCCs)

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Table 3 List of VCCs significantly altered in PCa group compared to controls

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