What question did this study set out to answer?

The study aims to develop a quantification model for a ternary mixture of common pharmaceuticals using infrared spectroscopy.

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March 28, 2026

Chemometrics in the Teaching Laboratory. Quantification of a Ternary Mixture of Common Pharmaceuticals by First- and Second-Derivative IR Spectroscopy

Key Points

The study aims to develop a quantification model for a ternary mixture of common pharmaceuticals using infrared spectroscopy.
Utilized first and second derivative infrared spectroscopy for quantification.
Applied to a mixture of acetylsalicylic acid, salicylic acid, and caffeine.
Focused on optimal working conditions for spectral data analysis.
Identified effective derivative and polynomial methods for spectroscopic analysis.
Established specific smoothing points for each component in the mixture.
Demonstrated the practical utility of this technique in teaching chemometrics.

Abstract

In this article, a quantification model using infrared is presented in which derivative spectroscopy is applied to a ternary mixture of substances commonly used in undergraduate laboratories, namely, acetylsalicylic acid (ASA), salicylic acid (SA), and caffeine (C). Optimal working conditions are as follows: for SA and ASA, first derivative, second-degree polynomial, 11 smoothing points at 1145 and 1707 cm–1, respectively; for caffeine, second derivative, second-degree polynomial, 11 smoothing points at 1707 cm–1. We consider that the procedure described here is useful for the teaching of chemometrics as it presents a series of theoretical and practical considerations that must be taken into account when using a technique such as derivative spectroscopy.

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