A contemporary review on Data Preprocessing (DP) practice strategy in ATR-FTIR spectrum

Research output: Contribution to journalReview article

13 Citations (Scopus)

Abstract

ATR-FTIR spectroscopy in the combination with chemometrics has been practiced over the past decades. Works presented in numerous disciplines provide ample empirical evidence in support for the coupling relationship. However, Data Pre-processing (DP) which constitutes the first step in chemometric analysis pipelines, is seldom given reasonable attentions. The aim of this paper is two-fold: (a) to review contemporary DP practice strategy by ATR-FTIR user, and (b) to critically discuss the rationales that could have been nurturing such practices. In the first part, basic concepts of chemometrics and ATR-FTIR spectroscopy are described. Then, the status quo of DP practice strategy is outlined and critically discussed on whether the contemporary practice has been malpractice or best practice. Finally, rationales that could have possibly contributed to some of the malpractices are discussed.

Original languageEnglish
Pages (from-to)64-75
Number of pages12
JournalChemometrics and Intelligent Laboratory Systems
Volume163
DOIs
Publication statusPublished - 15 Apr 2017

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Spectroscopy
Pipelines
Processing

Keywords

  • ATR-FTIR spectroscopy
  • Chemometrics
  • Data preprocessing
  • IR spectrum
  • Modeling

ASJC Scopus subject areas

  • Analytical Chemistry
  • Software
  • Computer Science Applications
  • Spectroscopy
  • Process Chemistry and Technology

Cite this

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title = "A contemporary review on Data Preprocessing (DP) practice strategy in ATR-FTIR spectrum",
abstract = "ATR-FTIR spectroscopy in the combination with chemometrics has been practiced over the past decades. Works presented in numerous disciplines provide ample empirical evidence in support for the coupling relationship. However, Data Pre-processing (DP) which constitutes the first step in chemometric analysis pipelines, is seldom given reasonable attentions. The aim of this paper is two-fold: (a) to review contemporary DP practice strategy by ATR-FTIR user, and (b) to critically discuss the rationales that could have been nurturing such practices. In the first part, basic concepts of chemometrics and ATR-FTIR spectroscopy are described. Then, the status quo of DP practice strategy is outlined and critically discussed on whether the contemporary practice has been malpractice or best practice. Finally, rationales that could have possibly contributed to some of the malpractices are discussed.",
keywords = "ATR-FTIR spectroscopy, Chemometrics, Data preprocessing, IR spectrum, Modeling",
author = "Lee, {Loong Chuen} and Liong, {Choong Yeun} and Jemain, {Abdul Aziz}",
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AU - Lee, Loong Chuen

AU - Liong, Choong Yeun

AU - Jemain, Abdul Aziz

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N2 - ATR-FTIR spectroscopy in the combination with chemometrics has been practiced over the past decades. Works presented in numerous disciplines provide ample empirical evidence in support for the coupling relationship. However, Data Pre-processing (DP) which constitutes the first step in chemometric analysis pipelines, is seldom given reasonable attentions. The aim of this paper is two-fold: (a) to review contemporary DP practice strategy by ATR-FTIR user, and (b) to critically discuss the rationales that could have been nurturing such practices. In the first part, basic concepts of chemometrics and ATR-FTIR spectroscopy are described. Then, the status quo of DP practice strategy is outlined and critically discussed on whether the contemporary practice has been malpractice or best practice. Finally, rationales that could have possibly contributed to some of the malpractices are discussed.

AB - ATR-FTIR spectroscopy in the combination with chemometrics has been practiced over the past decades. Works presented in numerous disciplines provide ample empirical evidence in support for the coupling relationship. However, Data Pre-processing (DP) which constitutes the first step in chemometric analysis pipelines, is seldom given reasonable attentions. The aim of this paper is two-fold: (a) to review contemporary DP practice strategy by ATR-FTIR user, and (b) to critically discuss the rationales that could have been nurturing such practices. In the first part, basic concepts of chemometrics and ATR-FTIR spectroscopy are described. Then, the status quo of DP practice strategy is outlined and critically discussed on whether the contemporary practice has been malpractice or best practice. Finally, rationales that could have possibly contributed to some of the malpractices are discussed.

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KW - Chemometrics

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KW - IR spectrum

KW - Modeling

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