A Novel Approach to the Retrieval of the Mass Spectrum of a Mixture
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A novel approach for a library search of the mass spectrum of a mixture is proposed, which is a hybrid of retrieval and calibration techniques developed in chemometrics. An index, called weighted reference existence index, has been developed to obtain a set of possible reference spectra corresponding to the spectrum of a mixture. A non-negative least-squares regression is then used to calculate the contributions of the components in the mixture. The real components and their relative quantities can be determined from the regression coefficients of a non-negative least-squares regression. Both simulated and real data are used to evaluate the proposed method, and the results are quite satisfactory.
- Analytical Sciences
Analytical Sciences 16(6), 603-607, 2000-06-10
The Japan Society for Analytical Chemistry