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<p>Quantitative monitoring of nitroaromatic and urea‑based explosives including hexahydro‑1,3,5‑trinitro‑1,3,5‑triazine (RDX), 2,4,6‑trinitrotoluene (TNT), 2,4‑dinitrotoluene (2,4‑DNT), nitroglycerin (NG), and N, N'-Dimethyl-N, N'-diphenyl urea (CE(II)) in environmental water samples is essential for ecological risk evaluation and industrial safety assessment. Conventional analytical techniques are often expensive, labor‑intensive, and time‑consuming due to complex sample matrices and trace‑level concentrations. In this study, an efficient and economical spectrophotometric approach, combining UV–Vis spectroscopy with three chemometric multivariate calibration models multivariate linear regression (MLR), principal component regression (PCR), and partial least squares (PLS) was developed for the simultaneous determination of the five explosives in water samples. Predictive models were constructed using 25 reference mixtures and were validated by cross‑validation together with ten independent test samples. Comparative evaluation indicated that MLR achieved the highest accuracy for NG (RMSEP = 0.23&#xa0;µg&#xa0;mL⁻<sup>1</sup>), whereas PCR and PLS yielded slightly lower accuracy for NG (RMSEP ≈ 0.59–0.60&#xa0;µg&#xa0;mL⁻<sup>1</sup>) but demonstrated high predictive power for the other analytes (RMSEP ≤ 0.11&#xa0;µg&#xa0;mL⁻<sup>1</sup>). The practical applicability was confirmed by successful quantification of all five explosives in three real environmental water samples. This integrated UV–Vis–chemometric strategy offers a rapid, economical, and robust solution for the simultaneous analysis of explosive residues in environmental water samples.</p>

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Simultaneous Monitoring of Military-Origin Pollutants in Environmental Water Samples Using UV–Vis Spectrophotometry Coupled with Multivariate Calibration Models

  • 期刊论文

  • 发表日期：

    2025年11月19日

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  • Narges Zohari,
  • Ali Reza Zarei,
  • Hassan Manafi

摘要

Quantitative monitoring of nitroaromatic and urea‑based explosives including hexahydro‑1,3,5‑trinitro‑1,3,5‑triazine (RDX), 2,4,6‑trinitrotoluene (TNT), 2,4‑dinitrotoluene (2,4‑DNT), nitroglycerin (NG), and N, N'-Dimethyl-N, N'-diphenyl urea (CE(II)) in environmental water samples is essential for ecological risk evaluation and industrial safety assessment. Conventional analytical techniques are often expensive, labor‑intensive, and time‑consuming due to complex sample matrices and trace‑level concentrations. In this study, an efficient and economical spectrophotometric approach, combining UV–Vis spectroscopy with three chemometric multivariate calibration models multivariate linear regression (MLR), principal component regression (PCR), and partial least squares (PLS) was developed for the simultaneous determination of the five explosives in water samples. Predictive models were constructed using 25 reference mixtures and were validated by cross‑validation together with ten independent test samples. Comparative evaluation indicated that MLR achieved the highest accuracy for NG (RMSEP = 0.23 µg mL⁻1), whereas PCR and PLS yielded slightly lower accuracy for NG (RMSEP ≈ 0.59–0.60 µg mL⁻1) but demonstrated high predictive power for the other analytes (RMSEP ≤ 0.11 µg mL⁻1). The practical applicability was confirmed by successful quantification of all five explosives in three real environmental water samples. This integrated UV–Vis–chemometric strategy offers a rapid, economical, and robust solution for the simultaneous analysis of explosive residues in environmental water samples.