Improving the robustness of a partial least squares (PLS) model based on pure component selectivity analysis and range optimization: Case study for the analysis of an etching solution containing hydrogen peroxide

Youngbok Lee; Hoeil Chung; Mark A Arnold

doi:10.1016/j.aca.2006.05.019

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Improving the robustness of a partial least squares (PLS) model based on pure component selectivity analysis and range optimization: Case study for the analysis of an etching solution containing hydrogen peroxide

Journal article

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Improving the robustness of a partial least squares (PLS) model based on pure component selectivity analysis and range optimization: Case study for the analysis of an etching solution containing hydrogen peroxide

Youngbok Lee, Hoeil Chung and Mark A Arnold

Analytica chimica acta, Vol.572(1), pp.93-101

2006

DOI: 10.1016/j.aca.2006.05.019

PMID: 17723465

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Abstract

Pure component selectivity analysis (PCSA) was successfully utilized to enhance the robustness of a partial least squares (PLS) model by examining the selectivity of a given component to other components. The samples used in this study were composed of NH 4OH, H 2O 2 and H 2O, a popular etchant solution in the electronic industry. Corresponding near-infrared (NIR) spectra (9000–7500 cm −1) were used to build PLS models. The selective determination of H 2O 2 without influences from NH 4OH and H 2O was a key issue since its molecular structure is similar to that of H 2O and NH 4OH also has a hydroxyl functional group. The best spectral ranges for the determination of NH 4OH and H 2O 2 were found with the use of moving window PLS (MW-PLS) and corresponding selectivity was examined by pure component selectivity analysis. The PLS calibration for NH 4OH was free from interferences from the other components due to the presence of its unique NH absorption bands. Since the spectral variation from H 2O 2 was broadly overlapping and much less distinct than that from NH 4OH, the selectivity and prediction performance for the H 2O 2 calibration were sensitively varied depending on the spectral ranges and number of factors used. PCSA, based on the comparison between regression vectors from PLS and the net analyte signal (NAS), was an effective method to prevent over-fitting of the H 2O 2 calibration. A robust H 2O 2 calibration model with minimal interferences from other components was developed. PCSA should be included as a standard method in PLS calibrations where prediction error only is the usual measure of performance.

Moving window partial least squares (PLS)

Near-infrared (NIR) spectroscopy

Net analyte signal (NAS)

Pure component selectivity analysis (PCSA)

Standard clean 1 (SC1) etching solution

Details

Title: Subtitle: Improving the robustness of a partial least squares (PLS) model based on pure component selectivity analysis and range optimization: Case study for the analysis of an etching solution containing hydrogen peroxide
Creators: Youngbok Lee - Department of Chemistry, College of Natural Sciences, Hanyang University Haengdang-Dong, Seoul 133-791, Republic of Korea
Hoeil Chung - Department of Chemistry, College of Natural Sciences, Hanyang University Haengdang-Dong, Seoul 133-791, Republic of Korea
Mark A Arnold - Optical Science and Technology Center and Department of Chemistry, University of Iowa, Iowa City, IA 52242, United States
Resource Type: Journal article
Publication Details: Analytica chimica acta, Vol.572(1), pp.93-101
Publisher: Elsevier B.V
DOI: 10.1016/j.aca.2006.05.019
PMID: 17723465
ISSN: 0003-2670
eISSN: 1873-4324
Language: English
Date published: 2006
Academic Unit: Center for Biocatalysis and Bioprocessing; Fraternal Order of Eagles Diabetes Research Center; Chemistry
Record Identifier: 9984216564802771

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