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A user-friendly excel spreadsheet for dealing with spectroscopic and chromatographic data
Chemometrics and Intelligent Laboratory Systems ( IF 3.9 ) Pub Date : 2019-11-01 , DOI: 10.1016/j.chemolab.2019.103816
Alan Lima Vieira , Maurílio Gustavo Nespeca , Weslei Diego Pavini , Edilene Cristina Ferreira , José Anchieta Gomes Neto

Abstract A user-friendly interface was developed in Excel (Microsoft Office) to deal with spectroscopic and chromatographic data. The Excel spreadsheet includes baseline correction, area and height determination, and identification of variables that represent the maximum height. In addition, the user can quickly evaluate standardization methods and create databases by adding information to the library, where up to 300 peaks can be saved. In the present work, the application of the Excel spreadsheet is exemplified by analytical curves developed with gas chromatography, Raman spectroscopy and laser-induced breakdown spectroscopy (LIBS) data. The analytical parameters obtained by the Excel spreadsheet were compared with the results generated in different software, such as MATLAB (routine), Origin and ChromQuest. The coefficient of determination (R2) and root-mean-square error (RMSE) obtained from Excel spreadsheet were very similar to those from other software. The analytical curves were also submitted to analysis of variance (ANOVA) and, regarding the F-test, all presented values of Fcalculated greater than Fcritical. The relationship between the analytical responses from the Excel spreadsheet and other software showed a coefficient of correlation close to 1. Therefore, the proposed Excel interface is an attractive alternative to expensive software and provides easy handling for LIBS data. The spreadsheet and a short tutorial video are available in the electronic supplementary material (or in the link https://1drv.ms/f/s!AjTI1LyRsk35lYtYOvj6EGyXvFgWlQ).

中文翻译:

用于处理光谱和色谱数据的用户友好型 Excel 电子表格

摘要 在 Excel (Microsoft Office) 中开发了一个用户友好的界面来处理光谱和色谱数据。Excel 电子表格包括基线校正、面积和高度确定以及代表最大高度的变量的识别。此外,用户可以通过向库中添加信息来快速评估标准化方法并创建数据库,其中最多可以保存 300 个峰。在目前的工作中,Excel 电子表格的应用以气相色谱、拉曼光谱和激光诱导击穿光谱 (LIBS) 数据开发的分析曲线为例。将 Excel 电子表格获得的分析参数与不同软件生成的结果进行比较,例如 MATLAB(例程)、Origin 和 ChromQuest。从 Excel 电子表格获得的决定系数 (R2) 和均方根误差 (RMSE) 与其他软件非常相似。还将分析曲线提交给方差分析 (ANOVA),并且对于 F 检验,所有呈现的 Fcalculated 值都大于 Fcritical。Excel 电子表格和其他软件的分析响应之间的关系显示相关系数接近 1。因此,所提出的 Excel 界面是昂贵软件的有吸引力的替代品,并为 LIBS 数据提供了简单的处理。电子表格和简短的教程视频可在电子补充材料中找到(或在链接 https://1drv.ms/f/s!AjTI1LyRsk35lYtYOvj6EGyXvFgWlQ 中)。
更新日期:2019-11-01
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