An optimised and validated surrogate analyte A-TEEM–PARAFAC–PLS technique for detecting and quantifying the biological oxygen demand in surface water

IF 1.8 4区 化学 Q3 CHEMISTRY, ANALYTICAL Analytical Sciences Pub Date : 2024-06-01 DOI:10.1007/s44211-024-00605-8
Thomas Ingwani, Nhamo Chaukura, Bhekie B. Mamba, Thabo T. I. Nkambule, Adam M. Gilmore
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Abstract

A 5-day test duration makes BOD5 measurement unsatisfactory and hinders the development of a quick technique. Protein-like fluorescence peaks show a strong correlation between the BOD characteristics and the fluorescence intensities. For identifying and measuring BOD in surface water, a simultaneous absorbance–transmittance and fluorescence excitation–emission matrices (A-TEEM) method combined with PARAFAC (parallel factor) and PLS (partial least squares) analyses was developed using a tyrosine and tryptophan (tyr–trpt) mix as a surrogate analyte for BOD. The use of a surrogate analyte was decided upon due to lack of fluorescent BOD standards. Tyr–trpt mix standard solutions were added to surface water samples to prepare calibration and validation samples. PARAFAC analysis of excitation–emission matrices detected the tyr–trpt mix in surface water. PLS modelling demonstrated significant linearity (R2 = 0.991) between the predicted and measured tyr–trypt mix concentrations, and accuracy and robustness were all acceptable per the ICH Q2 (R2) and ASTM multivariate calibration/validation procedures guidelines. Based on a suitable and workable surrogate analyte method, these results imply that BOD can be detected and quantified using the A-TEEM–PARAFAC–PLS method. Very positive comparability between tyr–trypt mix concentrations was found, suggesting that tyr–trypt mix might eventually take the place of a BOD-based sampling protocol. Overall, this approach offers a novel tool that can be quickly applied in water treatment plant settings and is a step in supporting the trend toward rapid BOD determination in waters. Further studies should demonstrate the wide application of the method using real wastewater samples from various water treatment facilities.

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用于检测和量化地表水生物需氧量的优化和验证代用分析物 A-TEEM-PARAFAC-PLS 技术。
5 天的测试时间使得 BOD5 的测量结果不尽人意,也阻碍了快速技术的发展。蛋白质类荧光峰显示出 BOD 特征与荧光强度之间的紧密相关性。为了识别和测量地表水中的生化需氧量,我们开发了一种吸光度-透射率和荧光激发-发射矩阵(A-TEEM)同步法,并结合 PARAFAC(平行因子)和 PLS(偏最小二乘法)分析,使用酪氨酸和色氨酸(tyr-trpt)混合物作为生化需氧量的替代分析物。由于缺乏荧光 BOD 标准,因此决定使用替代分析物。将 Tyr-trpt 混合标准溶液添加到地表水样本中,以制备校准和验证样本。对激发-发射矩阵的 PARAFAC 分析检测到了地表水中的 tyr-trpt 混合物。根据 ICH Q2 (R2) 和 ASTM 多变量校准/验证程序指南,PLS 建模表明预测和测量的 tyr-trypt 混合物浓度之间具有明显的线性关系(R2 = 0.991),准确性和稳健性均可接受。基于合适可行的替代分析方法,这些结果表明使用 A-TEEM-PARAFAC-PLS 方法可以检测和量化生化需氧量。yr-trypt混合浓度之间的可比性非常好,这表明yr-trypt混合浓度最终可能取代基于BOD的采样方案。总之,这种方法提供了一种可在水处理厂环境中快速应用的新工具,是支持快速测定水体中 BOD 的趋势的一步。进一步的研究应使用来自各种水处理设施的真实废水样本来证明该方法的广泛应用。
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来源期刊
Analytical Sciences
Analytical Sciences 化学-分析化学
CiteScore
2.90
自引率
18.80%
发文量
232
审稿时长
1 months
期刊介绍: Analytical Sciences is an international journal published monthly by The Japan Society for Analytical Chemistry. The journal publishes papers on all aspects of the theory and practice of analytical sciences, including fundamental and applied, inorganic and organic, wet chemical and instrumental methods. This publication is supported in part by the Grant-in-Aid for Publication of Scientific Research Result of the Japanese Ministry of Education, Culture, Sports, Science and Technology.
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