Selection of formal baseline correction methods in thermal analysis

Rebecca L. Gibson; Mark J.H. Simmons; E. Hugh Stitt; Lockhart Horsburgh; Robert W. Gallen

doi:10.1002/ceat.202100120

Selection of formal baseline correction methods in thermal analysis

Rebecca L. Gibson^*, Mark J.H. Simmons, E. Hugh Stitt, Lockhart Horsburgh, Robert W. Gallen

^*Corresponding author for this work

Chemical Engineering

Research output: Contribution to journal › Article › peer-review

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Abstract

Baseline correction is a key step in processing of thermal analysis data. Whilst this is a common step, techniques range from linear baselines to use of high-order polynomials. When considering a formal baseline correction (those without physical or experimental justification), only linear correction methods should be used: linear with time, linear with temperature, and linear with extent of reaction. The absence of baseline correction should also be considered. An in silico study shows that the wrong baseline correction can significantly impact the parameters obtained from kinetic modeling. The four baseline correction methods are demonstrated with a mass spectrometry dataset. It is recommended that the selection of correction method should be based on comparison of Akaike weights.

Original language	English
Pages (from-to)	238-248
Number of pages	11
Journal	Chemical Engineering and Technology
Volume	45
Issue number	2
Early online date	23 Nov 2021
DOIs	https://doi.org/10.1002/ceat.202100120
Publication status	E-pub ahead of print - 23 Nov 2021

Bibliographical note

Funding Information:
R. Gibson has been funded by the EPSRC Centre for Doctoral Training in Formulation Engineering at the University of Birmingham (EPSRC grant No. EP/L015153/1) and Johnson Matthey. We thank Dr. John West (Johnson Matthey plc) for his useful discussions on this topic.

Publisher Copyright:
© 2022 The Authors. Chemical Engineering Technology published by Wiley-VCH GmbH

Keywords

Akaike weights
Baseline correction
Kinetics
Thermogravimetric analysis

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Industrial and Manufacturing Engineering

Access to Document

10.1002/ceat.202100120Licence: Creative Commons: Attribution (CC BY)

GibsonR2021SelectionFinal published version, 371 KBLicence: Creative Commons: Attribution (CC BY)

Cite this

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abstract = "Baseline correction is a key step in processing of thermal analysis data. Whilst this is a common step, techniques range from linear baselines to use of high-order polynomials. When considering a formal baseline correction (those without physical or experimental justification), only linear correction methods should be used: linear with time, linear with temperature, and linear with extent of reaction. The absence of baseline correction should also be considered. An in silico study shows that the wrong baseline correction can significantly impact the parameters obtained from kinetic modeling. The four baseline correction methods are demonstrated with a mass spectrometry dataset. It is recommended that the selection of correction method should be based on comparison of Akaike weights.",

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note = "Funding Information: R. Gibson has been funded by the EPSRC Centre for Doctoral Training in Formulation Engineering at the University of Birmingham (EPSRC grant No. EP/L015153/1) and Johnson Matthey. We thank Dr. John West (Johnson Matthey plc) for his useful discussions on this topic. Publisher Copyright: {\textcopyright} 2022 The Authors. Chemical Engineering Technology published by Wiley-VCH GmbH",

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AU - Gallen, Robert W.

N1 - Funding Information: R. Gibson has been funded by the EPSRC Centre for Doctoral Training in Formulation Engineering at the University of Birmingham (EPSRC grant No. EP/L015153/1) and Johnson Matthey. We thank Dr. John West (Johnson Matthey plc) for his useful discussions on this topic. Publisher Copyright: © 2022 The Authors. Chemical Engineering Technology published by Wiley-VCH GmbH

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AB - Baseline correction is a key step in processing of thermal analysis data. Whilst this is a common step, techniques range from linear baselines to use of high-order polynomials. When considering a formal baseline correction (those without physical or experimental justification), only linear correction methods should be used: linear with time, linear with temperature, and linear with extent of reaction. The absence of baseline correction should also be considered. An in silico study shows that the wrong baseline correction can significantly impact the parameters obtained from kinetic modeling. The four baseline correction methods are demonstrated with a mass spectrometry dataset. It is recommended that the selection of correction method should be based on comparison of Akaike weights.

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Selection of formal baseline correction methods in thermal analysis

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

Access to Document

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Cite this