| 摘要 |
The present invention relates to a method for analyzing mixture components, comprising: (1) separating a mixture sample by using chromatographic technology, to obtain a preliminary chromatogram; (2) sampling as required any one interval in the preliminary chromatogram obtained in step (1), to obtain a series of spectrograms in different retention times, which are referred to as compound spectrograms; (3) performing calculation, by using a series of methods of an entropy minimum algorithm, in the mixture spectrograms obtained in step (2), to obtain each reconstructed pure spectrum and a corresponding pseudo concentration thereof. The method combines the chromatographic technology and the entropy minimum algorithm, and overcomes dependence on component separation in an existing analysis method, making separation not important any more. There is no need to completely separate each component in the mixture. Meanwhile, a prerequisite for using the entropy minimum algorithm is met. The method is universal, fast, and highly efficient, requires low costs, does not have high requirements on personnel, and has a great application prospect. |
| 主权项 |
1. A method for analyzing mixture components, comprising the steps of:
(1) separating mixture samples with constant concentration ratios using chromatographic techniques to obtain preliminary chromatograms; (2) within any range of the preliminary chromatograms as obtained from step (1), carrying out a sampling as required, so as to obtain a series of spectra at different retention time, which is called the mixture spectra (i.e., a mixed spectra); (3) using serial methods of the EM algorithms on the mixture spectra obtained from step (2) to calculate various reconstructed pure spectra and the corresponding pseudo concentrations; wherein the pseudo concentration is the concentration that corresponds to the reconstructed pure spectra, which is calculated out when using EM algorithms to reconstruct the pure spectra; for the analysis of a mixture sample containing unknown substances, one need to obtain as much information as possible on the components from the mixture spectra obtained in step (2) after multiple repeated calculation by using the serial methods of the EM algorithms under different parameters so as to get as many reconstructed pure spectra as possible; and the different parameters refer to targeting different peaks, using different objective functions and penalty functions or using different optimization methods. |
