Patent ID: 8266197

Claim:
A method for factor analysis of GC/MS data, comprising: a) measuring a mass-charge (m/z) spectrum of a sample with a gas chromatograph/mass spectrometer (GC/MS), whereby the spectrum is represented an m×n matrix of GC/MS data D, wherein m is a number of mass spectra and n is a number of eluted chromatographic peaks; b) factoring the data matrix D into the product of an m×p matrix of orthogonal scores vectors T and an n×p matrix of orthonormal loading vectors P using Principal Component Analysis (PCA) to provide a PCA solution D=TP T , wherein p is a pseudorank; c) rotating the loading matrix P, according to P =PR, to provide a rotated loading matrix P of chromatographic factors, wherein R is an orthogonal rotation matrix; and d) rotating the scores matrix T, according to T =TR, to provide a rotated scores matrix T of mass spectral factors and a rotated data matrix, according to D= T P T .