Calibration model transfer in mid-infrared process analysis with in situ attenuated total reflectance immersion probes

Parrott, Andrew J. and McIntyre, Allyson C. and Holden, Megan and Colquhoun, Gary and Chen, Zeng-Ping and Littlejohn, David and Nordon, Alison (2022) Calibration model transfer in mid-infrared process analysis with in situ attenuated total reflectance immersion probes. Analytical Methods, 14 (19). pp. 1889-1896. ISSN 1759-9660 (https://doi.org/10.1039/D2AY00116K)

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Abstract

Process applications of mid-infrared (MIR) spectrometry may involve replacement of the spectrometer and/or measurement probe, which generally requires a calibration transfer method to maintain the accuracy of analysis. In this study, direct standardisation (DS), piecewise direct standardisation (PDS) and spectral space transformation (SST) were compared for analysis of ternary mixtures of acetone, ethanol and ethyl acetate. Three calibration transfer examples were considered: changing the spectrometer, multiplexing two probes to a spectrometer, and changing the diameter of the attenuated total reflectance (ATR) probe (as might be required when scaling up from lab to process analysis). In each case, DS, PDS and SST improved the accuracy of prediction for the test samples, analysed on a secondary spectrometer-probe combination, using a calibration model developed on the primary system. When the probe diameter was changed, a scaling step was incorporated into SST to compensate for the change in absorbance caused by the difference in ATR crystal size. SST had some advantages over DS and PDS: DS was sensitive to the choice of standardisation samples, and PDS required optimisation of the window size parameter (which also required an extra standardisation sample). SST only required a single parameter to be chosen: the number of principal components, which can be set equal to the number of standardisation samples when a low number of standards (n < 7) are used, which is preferred to minimise the time required to transfer the calibration model.

ORCID iDs

Parrott, Andrew J. ORCID logoORCID: https://orcid.org/0000-0002-4598-2736, McIntyre, Allyson C., Holden, Megan ORCID logoORCID: https://orcid.org/0000-0003-1719-9063, Colquhoun, Gary, Chen, Zeng-Ping, Littlejohn, David ORCID logoORCID: https://orcid.org/0000-0002-1555-9427 and Nordon, Alison ORCID logoORCID: https://orcid.org/0000-0001-6553-8993;
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