校正红外光谱中大气吸收的快速简化方法。

IF 6.7 1区 化学 Q1 CHEMISTRY, ANALYTICAL
Analytical Chemistry Pub Date : 2024-11-12 Epub Date: 2024-10-31 DOI:10.1021/acs.analchem.4c03594
Waseem Ahmed, Eleanor L Osborne, Aneesh Vincent Veluthandath, Ganapathy Senthil Murugan
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引用次数: 0

摘要

红外(IR)光谱是一种强大的分析技术,用于识别和量化样品中的不同成分。然而,测量室内水蒸气和二氧化碳浓度的波动所产生的光谱干扰会严重阻碍定量信息的提取。这些时间波动造成的吸收变化会干扰样品的光谱,使精确分析变得困难。虽然文献中已有几种克服这一问题的技术,但很多都耗时或效果不佳。我们提出了一种简单的方法,只需连续采集两个样品光谱。这些光谱的差值乘以一个缩放因子(该因子通过最小化点对点光谱长度确定),就得到了一个校正光谱。将其从待校正光谱中减去,就得到了完全校正光谱。我们利用偏最小二乘法回归 (PLSR) 模型,通过校正光谱确定分析物浓度的能力比未校正光谱更强,从而证明了这种方法的有效性。因此,该技术可提供快速、有效和自动化的光谱校正,非常适合临床或工业环境中的非专业用户。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

A Rapid and Simplified Approach to Correct Atmospheric Absorptions in Infrared Spectra.

A Rapid and Simplified Approach to Correct Atmospheric Absorptions in Infrared Spectra.

Infrared (IR) spectroscopy is a powerful analytical technique used to identify and quantify different components within a sample. However, spectral interference from fluctuating concentrations of water vapor and CO2 in the measurement chamber can significantly impede the extraction of quantitative information. These temporal fluctuations cause absorption variations that interfere with the sample's spectrum, making accurate analysis challenging. While several techniques to overcome this problem exist in the literature, many are time-consuming or ineffective. We present a simple method utilizing just two sample spectra taken sequentially. The difference of these spectra, multiplied by a scaling factor, determined by minimization of the point-to-point spectral length, provides a correction spectrum. Subtracting this from the spectrum to be corrected results in a fully corrected spectrum. We demonstrate the effectiveness of this method via the improved ability to determine analyte concentration from corrected spectra over uncorrected spectra using a partial least square regression (PLSR) model. This technique therefore offers rapid, effective, and automated spectral correction, which is ideal for a nonexpert user in a clinical or industrial setting.

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来源期刊
Analytical Chemistry
Analytical Chemistry 化学-分析化学
CiteScore
12.10
自引率
12.20%
发文量
1949
审稿时长
1.4 months
期刊介绍: Analytical Chemistry, a peer-reviewed research journal, focuses on disseminating new and original knowledge across all branches of analytical chemistry. Fundamental articles may explore general principles of chemical measurement science and need not directly address existing or potential analytical methodology. They can be entirely theoretical or report experimental results. Contributions may cover various phases of analytical operations, including sampling, bioanalysis, electrochemistry, mass spectrometry, microscale and nanoscale systems, environmental analysis, separations, spectroscopy, chemical reactions and selectivity, instrumentation, imaging, surface analysis, and data processing. Papers discussing known analytical methods should present a significant, original application of the method, a notable improvement, or results on an important analyte.
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