Jump to main content
Jump to site search

Issue 14, 2015
Previous Article Next Article

Correlation coefficient optimization in partial least-squares regression with application to ATR-FTIR spectroscopic analysis

Author affiliations

Abstract

A wavelength selection method for spectroscopic analysis, named correlation coefficient optimization coupled with partial least-squares (CCO-PLS), is proposed, and was successfully employed for reagent-free ATR-FTIR spectroscopic analysis of albumin (ALB) and globulin (GLB) in human serum. By varying the upper bound of correlation coefficient between absorbance and analyte's content, the CCO-PLS method achieved multi-band selection. Two PLS-based methods, which used a waveband having positive peaks of the first loading vector (FLV) and a combination of positive peaks of the correlation coefficient spectrum, were also conducted for comparison. Based on the leave-one-out cross-validation for CCO-PLS, appropriate waveband combinations for ALB and GLB were selected, the root-mean-square errors of prediction for validation samples were 1.36 and 1.35 (g Lāˆ’1) for ALB and GLB, respectively, which were better than the two comparison methods. The CCO-PLS method provided a new approach for multi-band selection to achieve high analytical accuracy for molecular absorption bands that were composed of several spaced wavebands.

Graphical abstract: Correlation coefficient optimization in partial least-squares regression with application to ATR-FTIR spectroscopic analysis

Back to tab navigation

Publication details

The article was received on 16 Feb 2015, accepted on 15 May 2015 and first published on 26 May 2015


Article type: Paper
DOI: 10.1039/C5AY00441A
Author version
available:
Download author version (PDF)
Anal. Methods, 2015,7, 5780-5786

  •   Request permissions

    Correlation coefficient optimization in partial least-squares regression with application to ATR-FTIR spectroscopic analysis

    Y. Chen, J. Chen, T. Pan, Y. Han and L. Yao, Anal. Methods, 2015, 7, 5780
    DOI: 10.1039/C5AY00441A

Search articles by author

Spotlight

Advertisements