Table 1 Discriminatory volatile metabolites of the core metabolome.

From: Detection of high-risk carbapenem-resistant Klebsiella pneumoniae and Enterobacter cloacae isolates using volatile molecular profiles

Putative Identification	Class	RI	Match Score	Variable Importance Rank				DA
Putative Identification	Class	RI	Match Score	RF	Linear SVM	PLS-DA	Overall	DA
*More abundant in CPE cultures*
2-phenylethyl acetate	EST	1316	827	1	3	1	1.5	***
Unknown hydrocarbon	CH	1338	—	39	82	116	78.8	10.86
Unknown 2-ketone	KET	1342	—	52	50	61	54.2	8.42
Unknown hydrocarbon	CH	1282	—	46	113	57	72.1	5.12
Unknown hydrocarbon	CH	1116	—	38	77	19	44.4	4.30
Unknown ester	EST	902	—	24	116	22	54.0	2.54
Unknown 2-ketone	KET	1545	—	9	18	6	10.9	1.98
Unknown hydrocarbon	CH	1059	—	79	49	82	70.2	1.74
Unknown hydrocarbon	CH	1014	—	28	82	19	42.8	1.74
Unknown hydrocarbon	CH	1205	—	97	59	93	83.1	1.50
Benzene	BEN	701	843	112	67	110	96.2	1.50
2-methylpentane	CH	†	878	78	63	36	59.2	1.28
2-methyl-1-pentene	CH	†	892	64	93	33	63.3	1.24
Unknown ester	EST	1457	—	74	111	41	75.4	1.18
p-xylene	BEN	896	804	74	75	45	64.9	1.14
Unknown benzene derivative	BEN	996	—	46	60	63	56.3	1.06
Unknown sulfur-containing	S-C	809	—	14	98	113	74.9	1.03
*More abundant in non-CPE cultures*
2-methyl-2-butanol	ALC	684	906	57	47	85	62.6	0.98
Unknown sulfur-containing	S-C	809	—	63	45	91	66.3	0.98
2-decanone	KET	1241	823	19	22	23	21.2	0.95
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene	CH	949	862	134	68	97	99.4	0.95
Unknown 2-ketone	KET	1222	—	91	46	123	86.9	0.94
Methylpyrazine	HET	859	886	81	62	119	87.4	0.93
Unknown 2-ketone	KET	1035	—	6	56	9	23.6	0.93
Tetradecane	CH	1403	802	31	98	90	73.2	0.93
Unknown 2-ketone	KET	933	—	11	68	34	37.5	0.90
Benzaldehyde	ALD	1024	962	55	69	36	53.4	0.85
Propanal	ALD	†	855	47	45	54	48.6	0.83
2-nonanone	KET	1138	874	6	51	19	25.5	0.82
Unknown aldehyde	ALD	942	—	25	84	38	48.8	0.81
Methyl acetate	EST	†	895	37	75	81	64.4	0.81
2-methyl-3-isopropylpyrazine	HET	1086	837	39	101	90	76.6	0.79
4-methylene-1-(1-methylethyl)-bicyclo[3.1.0]hexane	CH	999	890	28	49	28	35.0	0.76
2-methyl-1-propanol	ALC	678	813	69	61	46	58.7	0.75
1-methyl-4-(1-methylethenyl)-cyclohexene	CH	1048	867	12	13	12	12.6	0.71
2,5-dimethylpyrazine	HET	946	944	31	78	34	47.9	0.70
2-propenal	ALD	†	916	34	49	23	35.1	0.70
2-methylpropanal	ALD	†	957	17	110	10	45.5	0.70
3-methylbutanal	ALD	693	934	24	45	22	30.6	0.69
Unknown aldehyde	ALD	1149	—	7	46	16	22.9	0.68
2-methylbutanal	ALD	701	882	18	77	9	33.6	0.62
2,3-pentanedione	KET	735	928	23	85	9	38.7	0.62
3-ethyl-2,5-dimethylpyrazine	HET	1114	877	12	46	20	26.0	0.32

Only metabolites for which a putative compound identification or compound class assignment could be determined are presented. RI: Experimentally-determined retention index; DA: Differential abundance (average compound abundance in CPE cultures divided by average compound abundance in non-CPE cultures); ALC: alcohol; ALD: aldehyde; BEN: benzene-derivative; CH: hydrocarbon; EST: ester; HET: heterocycle; KET: ketone; S-C: sulfur-containing; ^†Retention indices less than 600 not extrapolated; —: Match score not provided for compounds without putative identifications; ^***Not detected in non-CPE cultures. Bolded feature ranks indicate that the metabolite was included amongst the top 20% most highly discriminatory metabolites for that algorithm.

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Table 1 Discriminatory volatile metabolites of the core metabolome.

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