Quantitative spectral comparison by weighted spectral difference for protein higher order structure confirmation

Nikita N Dinh; Bradley C Winn; Kelly K Arthur; John P Gabrielson

doi:10.1016/j.ab.2014.07.011

Quantitative spectral comparison by weighted spectral difference for protein higher order structure confirmation

Anal Biochem. 2014 Nov 1:464:60-2. doi: 10.1016/j.ab.2014.07.011. Epub 2014 Jul 19.

Authors

Nikita N Dinh¹, Bradley C Winn¹, Kelly K Arthur¹, John P Gabrielson²

Affiliations

¹ Analytical Sciences Department, Amgen, Longmont, CO 80503, USA.
² Analytical Sciences Department, Amgen, Longmont, CO 80503, USA. Electronic address: jgabriel@amgen.com.

PMID: 25051254
DOI: 10.1016/j.ab.2014.07.011

Abstract

Previously, different approaches of spectral comparison were evaluated, and the spectral difference (SD) method was shown to be valuable for its linearity with spectral changes and its independence on data spacing (Anal. Biochem. 434 (2013) 153-165). In this note, we present an enhancement of the SD calculation, referred to as the "weighted spectral difference" (WSD), by implementing a weighting function based on relative signal magnitude. While maintaining the advantages of the SD method, WSD improves the method sensitivity to spectral changes and tolerance for baseline inclusion. Furthermore, a generalized formula is presented to unify further development of approaches to quantify spectral difference.

Keywords: Circular dichroism spectroscopy; Fourier transform infrared spectroscopy; Secondary structure; Spectral comparison; Spectral difference; Tertiary structure.

Publication types

Comparative Study

MeSH terms

Protein Conformation
Proteins / chemistry*
Spectrum Analysis / methods*

Substances

Proteins