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US 8,266,197 B1Granted
Method for factor analysis of GC/MS data
AssigneeSandia Corporation
InventorsMark H. Van Benthem, Paul G. Kotula, Michael R. Keenan
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Abstract
The method of the present invention provides a fast, robust, and automated multivariate statistical analysis of gas chromatography/mass spectroscopy (GC/MS) data sets. The method can involve systematic elimination of undesired, saturated peak masses to yield data that follow a linear, additive model. The cleaned data can then be subjected to a combination of PCA and orthogonal factor rotation followed by refinement with MCR-ALS to yield highly interpretable results.
Claims13
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=TPT, 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=TPT.
2 more elements
Dependencies are inferred from the claim text.