Rapid Determination of Nitrate Nitrogen Isotope in Water Using Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy (FTIR-ATR) Coupled with Deconvolution Algorithm.
Rapid Determination of Nitrate Nitrogen Isotope in Water Using Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy (FTIR-ATR) Coupled with Deconvolution Algorithm.
复制标题
利用傅里叶变换红外衰减全反射光谱 (FTIR-ATR) 结合反卷积算法快速测定水中的硝酸盐氮同位素
DOI：
10.3390/molecules28020567
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发表时间：
2023-01-05
期刊：
影响因子：
--
通讯作者：
Du C
中科院分区：
文献类型：
--
作者：
Wu K;Ma F;Wei C;Gan F;Du C
硝酸盐是世界各地水体中的主要污染物。硝酸盐中的同位素为追踪水体中硝酸盐的来源和转化提供了有效的方法。然而，通过常规分析技术测定同位素组成耗时、费力且昂贵，迫切需要替代方法。在本研究中，探索了使用傅里叶变换红外衰减全反射光谱（FTIR-ATR）结合反卷积算法和偏最小二乘回归（PLSR）模型快速测定水体中的15NO3−。结果表明，不同14N/15N比例的14NO3−/15NO3−混合物均出现特征峰，且15NO3−比例与吸收峰波数呈负相关。基于解卷积谱建立了不同比例的14NO3−/15NO3−混合物硝酸盐预测的PLSR模型，该模型表现出良好的性能，预测偏差之比（RPD）值大于2.0，相关系数（R2）大于0.84。总体而言，反卷积算法的光谱预处理极大地改进了预测模型。因此，FTIR-ATR结合反卷积和PLSR提供了一种快速、简单且经济的测定水体中15NO3−含量的方法，这将促进和加强硝酸盐来源和水环境质量管理的研究。
Nitrate is a prominent pollutant in water bodies around the world. The isotopes in nitrate provide an effective approach to trace the sources and transformations of nitrate in water bodies. However, determination of isotopic composition by conventional analytical techniques is time-consuming, laborious, and expensive, and alternative methods are urgently needed. In this study, the rapid determination of 15NO3− in water bodies using Fourier transform infrared attenuated total reflectance spectroscopy (FTIR-ATR) coupled with a deconvolution algorithm and a partial least squares regression (PLSR) model was explored. The results indicated that the characteristic peaks of 14NO3−/15NO3− mixtures with varied 14N/15N ratios were observed, and the proportion of 15NO3− was negatively correlated with the wavenumber of absorption peaks. The PLSR models for nitrate prediction of 14NO3−/15NO3− mixtures with different proportions were established based on deconvoluted spectra, which exhibited good performance with the ratio of prediction to deviation (RPD) values of more than 2.0 and the correlation coefficients (R2) of more than 0.84. Overall, the spectra pretreatment by the deconvolution algorithm dramatically improved the prediction models. Therefore, FTIR-ATR combined with deconvolution and PLSR provided a rapid, simple, and affordable method for determination of 15NO3− content in water bodies, which would facilitate and enhance the study of nitrate sources and water environment quality management.
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影响因子：
11.4
作者：
Burow, Karen R.;Nolan, Bernard T.;Dubrovsky, Neil M.
通讯作者：
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影响因子：
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使用傅里叶变换红外衰减全反射光谱快速测定 N 同位素标记的硝酸盐
影响因子：
1.2
作者：
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影响因子：
11.4
作者：
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通讯作者：
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