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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