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<p>In this study, the chemometrics method of kinetic regression–based PLS2 (partial least squares) was used for the simultaneous determination of tetracycline (TECY) and phenylephrine (PHRN) in binary mixtures and commercial formulations. The proposed method is based on the use of kinetic-spectrophotometric data coupled with PLS2 multivariate calibration. Spectra of pure drugs were measured at concentrations of 10.0, 20.0, 30.0, 40.0, and 50.0&#xa0;µg&#xa0;mL<sup>−1</sup> for TECY and 5.0, 10.0, 15.0, 20.0, 25.0, and 30.0&#xa0;µg&#xa0;mL<sup>−1</sup> for PHRN in the linear range along with their sets of mixtures for calibration; twelve combinations of mixtures were used for validation in the wavelength at 455&#xa0;nm with their blank under experimental conditions. Quantities of the pharmaceutical formulations were determined by this method with no interference of the excipients present. The proposed method is simple and rapid and could be successfully applied as an alternate analysis technique in drug, and formulation quality control and process control. The designed heterocyclic compounds were subjected to optimal structure estimation using DFT approach. Electronic perturbation was integrated into frontier molecular orbitals (FMOs) analysis and molecular electrostatic potential computations. Electron localization function (ELF) with counter line map was considered for C–C-N plane description in each molecule to support the nature of bonding. The potential energy surface was estimated based on a rigid scan of the C–C-N plane. The calculated energy parameter is the main factor in atomic separation with significant stability.</p>

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A Partial Least Squares (PLS2) Model Based on Kinetic-Spectrophotometric Measurement for the Simultaneous Determination of Tetracycline and Phenylephrine in Binary Mixtures

  • 期刊论文

  • 发表日期：

    2025年2月18日

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  • Faeza H. Zankanah,
  • Majid S. Jabir

摘要

In this study, the chemometrics method of kinetic regression–based PLS2 (partial least squares) was used for the simultaneous determination of tetracycline (TECY) and phenylephrine (PHRN) in binary mixtures and commercial formulations. The proposed method is based on the use of kinetic-spectrophotometric data coupled with PLS2 multivariate calibration. Spectra of pure drugs were measured at concentrations of 10.0, 20.0, 30.0, 40.0, and 50.0 µg mL−1 for TECY and 5.0, 10.0, 15.0, 20.0, 25.0, and 30.0 µg mL−1 for PHRN in the linear range along with their sets of mixtures for calibration; twelve combinations of mixtures were used for validation in the wavelength at 455 nm with their blank under experimental conditions. Quantities of the pharmaceutical formulations were determined by this method with no interference of the excipients present. The proposed method is simple and rapid and could be successfully applied as an alternate analysis technique in drug, and formulation quality control and process control. The designed heterocyclic compounds were subjected to optimal structure estimation using DFT approach. Electronic perturbation was integrated into frontier molecular orbitals (FMOs) analysis and molecular electrostatic potential computations. Electron localization function (ELF) with counter line map was considered for C–C-N plane description in each molecule to support the nature of bonding. The potential energy surface was estimated based on a rigid scan of the C–C-N plane. The calculated energy parameter is the main factor in atomic separation with significant stability.