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Second-order universal calibration.

Mahdiyeh Ghaffari1, Mohammad Reza Khoshayand2, Ludovic Duponchel3

  • 1Department of Chemistry, Institute for Advanced Studies in Basic Sciences, P.O. Box 45195-1159, Zanjan, Iran; Univ. Lille, CNRS, UMR 8516, LASIR - Laboratoire de Spectrochimie Infrarouge et Raman, F-59000, Lille, France.

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Summary
This summary is machine-generated.

This study introduces Trilinear Factor Extraction (TFE) for accurate analyte quantification in complex pharmaceutical tablets, overcoming interference challenges. The new method, validated with simulated and real data, offers reliable results comparable to existing techniques.

Keywords:
Quantitative analysisSecond order calibrationTrilinear factor extractionUniversal calibration

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Area of Science:

  • Analytical Chemistry
  • Chemometrics
  • Spectroscopy

Background:

  • Quantifying specific analytes in pharmaceutical tablets is challenging due to unknown interfering substances from diverse manufacturers.
  • Universal calibration offers a solution by leveraging the trilinear signal structure of analytes for robust quantification.
  • Second-order calibration models exploit the 'second-order advantage' for improved analytical accuracy.

Purpose of the Study:

  • To develop and validate a novel second-order calibration strategy using Trilinear Factor Extraction (TFE).
  • To accurately quantify analytes in complex sample matrices with unknown interferents.
  • To compare the performance of TFE against Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS).

Main Methods:

  • Development of a new second-order calibration method, Trilinear Factor Extraction (TFE).
  • Application of TFE to simulated and real-world datasets for analyte quantification.
  • Validation using fluorescence and spectrofluorimetric data for Acetaminophen and a peptide (Valine-Tyrosine-Valine).
  • Comparative analysis with Multivariate Curve Resolution - Alternating Least Squares (MCR-ALS) using non-negativity and trilinearity constraints.

Main Results:

  • TFE accurately extracted analyte concentration profiles from simulated data.
  • Acetaminophen was successfully quantified in pharmaceutical tablets from multiple companies with low RMSEP (0.026).
  • A peptide (Valine-Tyrosine-Valine) was quantified in various samples with improved RMSEP (0.165) compared to MCR-ALS.
  • TFE performance was statistically similar to MCR-ALS for both real datasets.

Conclusions:

  • Trilinear Factor Extraction (TFE) provides a robust and accurate method for analyte quantification in complex pharmaceutical matrices.
  • The TFE method effectively overcomes challenges posed by unknown interferents, offering a reliable alternative to existing techniques.
  • TFE demonstrates significant potential for routine quantitative analysis in pharmaceutical quality control and drug analysis.