Reversible Gap Derivatives and Their Integration

Stephanie A DeJong; Zhenyu Lu; Brianna M Cassidy; Stephen L Morgan; Michael L Myrick

doi:10.1177/0003702816641273

Reversible Gap Derivatives and Their Integration

Appl Spectrosc. 2016 Jun;70(6):1044-54. doi: 10.1177/0003702816641273. Epub 2016 May 4.

Authors

Stephanie A DeJong¹, Zhenyu Lu¹, Brianna M Cassidy¹, Stephen L Morgan¹, Michael L Myrick²

Affiliations

¹ Department of Chemistry and Biochemistry, University of South Carolina, Columbia, USA.
² Department of Chemistry and Biochemistry, University of South Carolina, Columbia, USA myrick@sc.edu.

PMID: 27145985
DOI: 10.1177/0003702816641273

Abstract

Higher-order gap derivatives are sometimes avoided as a preprocessing method for multivariate calibration despite their numerous advantages. One reason that they are avoided is the difficulty in interpreting the complex processed spectra and the regression vectors that arise from common calibration procedures like principal components regression or partial least squares regression. In this report we offer a method of calculating gap derivatives of any order with the aim of retrieving zero-order spectral information via numerical integration. This method is also extended to the integration of the accompanying regression vectors to aid in the interpretation of multivariate calibration models.

Keywords: IR spectroscopy; Infrared spectroscopy; PLS; derivative; diffuse reflection; integration; multivariate calibration; partial least squares; preprocessing; regression vectors.

Publication types

Research Support, U.S. Gov't, Non-P.H.S.