Method for factor analysis of GC/MS data

DWPI Title: Factor analysis method for gas chromatograph/mass spectrometer (GC/MS) data involves rotating loading matrix and scores matrix according to specified conditions
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.
Use: Factor analysis method for gas chromatograph/mass spectrometer data.
Advantage: Provides for fast, robust, and automated multivariate statistical analysis of GC/MS data sets, and involves systematic elimination of undesired, saturated peak masses to yield data that follow a linear, additive model. Cleaned data are subjected to a combination of PCA and orthogonal factor rotation followed by Alternating Least Squares-based Multivariate Curve Resolution (MCR-ALS) refinement to yield highly interpretable results.
Novelty: The method involves measuring a mass-charge spectrum of sample with GC/MS, the spectrum represented by an m by n matrix of GC/MS data (D), m is a number of mass spectra and n is a number of eluted chromatographic peaks. Data matrix is factored (140) into product of an m by p matrix of orthogonal scores vectors T and an n by p matrix of orthonormal loading vectors P using Principal Component Analysis. Loading matrix is rotated to provide rotated loading matrix of chromatographic factors. Scores matrix is rotated to provide rotated scores matrix of mass spectral factors and rotated data matrix.
Filed: 4/5/2010
Application Number: US2010754041A
Tech ID: SD 11624.0
This invention was made with Government support under Contract No. DE-NA0003525 awarded by the United States Department of Energy/National Nuclear Security Administration. The Government has certain rights in the invention.
Data from Derwent World Patents Index, provided by Clarivate
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