Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Access content directly
Journal Articles Chemometrics and Intelligent Laboratory Systems Year : 2024

Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods

Abstract

Transmission Raman Spectroscopy (TRS) was implemented as an ‘Extended’ Content Uniformity (ECU) method for un-coated tablets for a commercial pharmaceutical product. By sampling un-coated tablets throughout the duration of the tablet compression stage, it can be demonstrated that the material from the preceding blend step was of uniform composition, and therefore the blend and compression unit-operations were in a state of control. TRS was selected as a rapid, non-destructive measurement that can be automated through the use of a sample tray that can hold many tablets. In this work, the performance of a multivariate calibration model (PLS) deployed to two Transmission Raman Spectrometers co-located within the same QC laboratory was studied using data obtained over a 3-year period. The aim of the investigation was to assess the impact of various annual instrument maintenance events, and to evaluate several chemometric methods for reducing or eliminating the spectral effects that led to deterioration of a models performance. Linear orthogonal projection approaches such as Transfer by Orthogonal Projection (TOP), Dynamic Orthogonal Projection (DOP) and Unsupervised Dynamic Orthogonal Projection (uDOP) were applied, along with a more recent, non-linear method called Transfer Component Analysis-Orthogonal Projection (TCA-OP). This works shows that each method has merits, depending on the nature of the spectral/model correction required. In most cases, the model performance could be fully restored, or significantly improved. This work also highlights how these various methods can be useful tools to better understand the root-cause for a deterioration in model performance.
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Dates and versions

hal-04541841 , version 1 (11-04-2024)

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Nicholas Pedge, Matthieu Papillaud, Jean-Michel Roger. Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods. Chemometrics and Intelligent Laboratory Systems, 2024, 248, pp.105115. ⟨10.1016/j.chemolab.2024.105115⟩. ⟨hal-04541841⟩
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