An electron density clustering based adaptive segmentation method for protein Raman spectrum calculation.

ABSTRACT

Raman spectroscopy is a powerful technique for protein detection, but the calculation of Raman spectrum is a longstanding challenging problem due to the large sizes and complex structures of protein molecules. Dividing proteins into fragments can greatly accelerate the calculation, but this usually introduces large errors originating from ignored interactions between fragments into obtained spectra. In this paper, we proposed a new adaptive segmentation method based on the strength of interactions and molecular shapes and structures, i.e., electron density clustering, to divide proteins. It can reduce errors of obtained Raman spectra by about 20% compared to the uniform segmentation method without a significant increase in computational cost. This method can facilitate the validation and analysis of detected Raman spectra of proteins and promote the application of Raman spectroscopy in biological detection.