Evaluation of spectra
OwnerCheryl Arrowsmith, Alexander Grishaevinventors
Life of this patent
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Abstract
Systems, methods, products and analyzers that allow evaluation of spectra of molecules, including proteins, nucleic acids and small molecules, are provided. The spectra that may be evaluated by the systems, methods, products and analyzers include, for example, spectra collected by the techniques of NMR, mass spectrometry, infrared and RAMAN spectroscopy, chromatography, etc.
Claims32
A method of evaluating one or more spectra, comprising:
- (i) providing a training set based on a plurality of spectra;
- (ii) associating said spectra of said training set based on the attributes of at least two spectral parameters with at least two categories;
- (iii) scoring said at least two spectral parameters of said spectra of said training set in the at least two categories;
- (iv) comparing the spectral parameters of one or more sample spectra to said scored spectral parameters of said training set;
- and
- (v) classifying said one or more sample spectra into one of said categories based on the comparison.
A method of evaluating a plurality of spectrum, comprising:
- (i) providing a training set based on a plurality of spectrum;
- (ii) associating said spectra of said training set based on the attributes of at least two spectral parameters with at least two categories;
- (iii) scoring said spectral parameters of said spectra of said training set into said categories.
A method of evaluating one or more sample spectra, comprising:
- (i) obtaining a training set of a plurality of spectrum scored by the attributes of at least two or more spectral parameters in two or more categories,
- (ii) comparing the spectral parameters of one or more sample spectra to said scored spectral parameters of said training set;
- and
- (iii) classifying said one or more sample spectra into said categories based on the results of such comparison.
A computer product for evaluating one or more sample NMR spectra, the computer product disposed on a computer-readable medium and having instructions for causing a processor to:
- (i) score attributes of at least one spectral parameter of one or more NMR spectra associated with one or more categories of a training set;
- (ii) compare said one or more spectral parameters of said one or more sample NMR spectra to the scored spectral parameters of said training set;
- and
- (iii) classify said one or more sample NMR spectra into one of said categories.
Dependencies are inferred from the claim text.