Analytical Sciences

A Novel Approach to the Retrieval of the Mass Spectrum of a Mixture

Feng GAN and Yi-zeng LIANG Ž€Žº/B>

College of Chemistry & Chemical Engineering, Institute of Chemometrics and Chemical Sensing Technology,Hunan University, Changsha 410082, P. R. China

A novel approach for a library search of the mass spectrum of a mixture is proposed, which is a hybrid of retrieval andcalibration 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.

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