ON THE DEVELOPMENT OF WEIGHTED TWO-BAND TARGET ENTROPY MINIMIZATION FOR THE RECONSTRUCTION OF PURE COMPONENT MASS SPECTRA

摘要

A method is proposed, on the basis of a recently developed algorithm ― Band Target Entropy Minimization (BTEM), to reconstruct mass spectra of pure components from mixture spectra. This new method is particular useful in dealing with spectral data with discrete features (like Mass Spectra). Compared to the original BTEM, which has been applied to differentiable spectroscopies such as FTIR, UV, RAMAN and NMR, the latest modifications were obtained through: 1. reformulating the objective function using the peak heights instead of their derivatives; 2. weighting the abstract vector V~T to reduce the effect of noise; and 3. using a two-peak targeting strategy (tBTEM) to deal with strongly overlapping peaks. A set of 50 multi-component mass spectra were generated from ten reference experimental pure-component spectra. Many of the compounds chosen have common MS fragments and therefore, many of the pure-component spectra have considerable intensity in the same data channels. Successful reconstruction of the ten component spectra was rapidly achieved using the new tBTEM algorithm. The advantages of the new algorithm and its implication for rapid system identification of unknown mixtures are readily apparent.