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Top articles published this week include a peer-reviewed article that discuss two multivariate calibration algorithms for the spectrophotometric analysis of a drug containing antazoline hydrochloride (AN) and naphazoline hydrochloride (NP), an article about chemometric calibrations, and a feature about the 2024 Emerging Leader in Molecular Spectroscopy awardee.

Spectrum of scattering for different wavelength of incident light. Generated by AI. | Image Credit: © BrilliantPixels - stock.adobe.com

In the second installment of “The Big Review,” we discuss the physical mechanism behind how molecules absorb infrared (IR) radiation. Because light can be thought of as a wave or a particle, we have two equivalent pictures of IR absorbance. We also discuss the quantum mechanics behind IR absorbance, and how this leads to the different peak types observed in IR spectrum.

Wave 3d. Wave of particles. Abstract Blue Geometric Background. Big data visualization. Data technology abstract futuristic illustration. 3d rendering. | Image Credit: © Vadym - stock.adobe.com

Data process mapping is an effective way to identify data integrity vulnerabilities and remediate them. A modified example published by the Active Pharmaceutical Ingredients Committee (APIC) is reviewed critically. Can it be simplified?

Eye drops medicine bottle with pharmacy store shelves background | Image Credit: © Kwangmoozaa - stock.adobe.com.

This study applied principal component regression (PCR) and partial least squares (PLS) algorithms for the spectrophotometric analysis of a drug containing antazoline hydrochloride (AN) and naphazoline hydrochloride (NP) without chemical separation. Both methods showed high accuracy and precision, with results closely matching those from a reference HPLC method, and were successfully validated for analyzing commercial pharmaceutical products.

Big data concept. | Image Credit: © your123 - stock.adobe.com.

This column is the continuation of our previous column that describes and explains some algorithms and data transforms beyond those most commonly used. We present and discuss algorithms that are rarely, if ever, seen or used in practice, despite that they have been proposed and described in the literature.

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This year’s Emerging Leader in Molecular Spectroscopy Award recipient is Joseph P. Smith of Merck, whose research is significantly influencing pharmaceutical process development through his work in various spectroscopic techniques, biocatalysis, protein engineering, vaccine production, and advanced data analysis methods.