The invention relates to a method for analysing mass spectral data obtained from a sample in GCxGC (2-dimensional) mass spectrometry, comprising: (a) comparing mass spectral data of an analyte with mass spectral data of candidate compounds of known structure in a data library; (b) identifying a plurality of candidate compounds from the library based on similarities of mass spectral data; (c) predicting, for each candidate compound, a value of at least one analytical property using a quantitative model based on a plurality of molecular descriptors; and (d) calculating a match score for each candidate compound based on the value predicted in step (c) and a measured value of the analytical property for the analyte.
申请公布号
WO2012146787(A1)
申请公布日期
2012.11.01
申请号
WO2012EP57942
申请日期
2012.04.30
申请人
PHILIP MORRIS PRODUCTS S.A.;KNORR, ARNO;MONGE, AURELIEN;STUEBER, MARKUS;POSPISIL, PAVEL
发明人
KNORR, ARNO;MONGE, AURELIEN;STUEBER, MARKUS;POSPISIL, PAVEL