关键字：non-negative matrix factorization; chemical spectra; overlapping peaks; chemometrics

摘要：Non-negative matrix factorization(NMF) has been proposed for multivariate data analysis, with non-negativity constraints. The resolution results of NMF are non-negative and can be easily interpreted and understood directly. Due to multiple solutions, the original algorithm of NMF is not suitable for resolving mixed chemical signals. And NMF has never been applied to resolve mixed chemical signal. It must be modified according to the characteristics of chemical signals, such as smoothness of spectra, unimodality of chromatograms, sparseness of mass spectra, etc.. The modified NMF algorithm was used to narrow the feasible solution region for chemical signals resolution, it was found that NMF could get reasonable and acceptable results under certain experimental error. Simulated two-dimensional( high performance liquid chromatography/ diode array detection) data and real gas chromatography/ mass spectrometry data of cangzhu were resolved by NMF technique satisfactorily.

卷号：34

期号：S1

是否译文：否