METHOD OF AND SYSTEM FOR BLIND EXTRACTION OF MORE PURE COMPONENTS THAN MIXTURES IN 1D AND 2D NMR SPECTROSCOPY AND MASS SPECTROMETRY COMBINING SPARSE COMPONENT ANALYSIS AND SINGLE COMPONENT POINTS

摘要

A computer-implemented data processing system for blind extraction of more pure components than mixtures recorded in 1D or 2D NMR spectroscopy and mass spectrometry. Sparse component analysis is combined with single component points (SCPs) to blind decomposition of mixtures data X into pure components S and concentration matrix A, whereas the number of pure components S is greater than number of mixtures X. NMR mixtures are transformed into wavelet domain, where pure components are sparser than in time domain and where SCPs are detected. Mass spectrometry (MS) mixtures are extended to analytical continuation in order to detect SCPs. SCPs are used to estimate number of pure components and concentration matrix. Pure components are estimated in frequency domain (NMR data) or m/z domain (MS data) by means of constrained convex programming methods. Estimated pure components are ranked using negentropy-based criterion.