BMC Bioinformatics

Table 1 This table shows an example of the mass spectral library required by Pscore, which contains each standard compound’s name (Compound), its expected RT ( E _RT ) in minutes, the m/z ratio of its four (generally) most IMFs ( M ₁ ,M ₂ ,M ₃ andM ₄ ) and the relative intensities, Ri′ , of each Mi′ ( i ^′ =2,3,4 ) to that of M ₁

From: Identifying and quantifying metabolites by scoring peaks of GC-MS data

		IMF m / z ratio					Intensity relative to M ₁
Compound	E _RT	M ₁	M ₂	M ₃	M ₄		R ₂	R ₃	R ₄
Ethanol	6.64	31	45	46	29		0.777	0.343	0.249
Acetone	7.37	43	58	42	39		0.262	0.076	0.044
Isopropyl alcohol	7.58	45	41	27	39		0.107	0.090	0.072
Acetonitril	7.90	41	40	39	38		0.546	0.223	0.137
Ethyl acetate	10.59	43	45	70	61		0.137	0.116	0.105
1-butanol	13.38	56	41	43	31		0.720	0.543	0.346
2-pentanone	13.95	43	86	41	71		0.249	0.127	0.109
Pyridine	16.42	79	52	51	50		0.564	0.275	0.205
1,2-dimethylbenzene	20.39	91	106	77	51		0.327	0.080	0.077
1,3-dimethylbenzene	20.69	91	106	105	77		0.533	0.223	0.115
1,4-dimethylbenzene	21.80	91	106	105	77		0.488	0.189	0.109
Benzaldehyde	25.71	106	105	77	51		0.990	0.935	0.404
Indole	38.63	117	90	89	63		0.414	0.313	0.103

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ISSN: 1471-2105

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