Simulated annealing-extended sampling for multicomponent decomposition of spectral data of DNA complexed with peptide

Theoretical analyses of multivariate data have become increasingly important in various scientific disciplines. The multivariate curve resolution alternating least-squares (MCR-ALS) method is an integrated and systematic tool to decompose such various types of spectral data to several pure spectra, corresponding to distinct species. However, in the present study, the MCR-ALS calculation provided only unreasonable solutions, when used to process the circular dichroism spectra of double-stranded DNA (228 bp) in the complex with a DNA-binding peptide under various concentrations. To resolve this problem, we developed an algorithm by including a simulated annealing (SA) protocol (the SA-MCR-ALS method), to facilitate the expansion of the sampling space. The analysis successfully decomposed the aforementioned data into three reasonable pure spectra. Thus, our SA-MCR-ALS scheme provides a useful tool for effective extended sampling, to investigate the substantial and detailed properties of various forms of multivariate data with significant difficulties in the degrees of freedom.