VaporFit: An Open-Source Software for Accurate Atmospheric Correction of FTIR Spectra

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-05-30 DOI:10.1039/d5cp01007a

Przemysław Pastwa, Piotr Bruździak

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引用次数: 0

Abstract

This paper introduces VaporFit, an open-source software for automated atmospheric interference correction in Fourier-transform infrared (FTIR) spectroscopy, based on a refined correction algorithm. It significantly improves the accuracy and reproducibility of chemical and biological FTIR analysis by effectively removing variable contributions from water vapor and carbon dioxide that often obscure spectral features. Unlike traditional methods relying on subtraction of a single reference spectrum, which struggle with atmospheric variability, VaporFit employs a multispectral least-squares approach to automatically optimize subtraction coefficients based on multiple atmospheric measurements recorded throughout the experiment. The software provides a user-friendly graphical interface (GUI) and built-in tools, including objective smoothness metrics and a Principal Component Analysis (PCA) module, to facilitate parameter selection and intuitively evaluate correction quality. Furthermore, we offer practical recommendations for data acquisition strategies tailored for effective atmospheric correction. VaporFit, the user guide, and sample data sets are freely available at https://zenodo.org/records/15411176 and https://github.com/piobruzdpg/VaporFit/releases/tag/v1.0.

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VaporFit：用于FTIR光谱精确大气校正的开源软件

本文介绍了基于精细校正算法的傅立叶变换红外光谱大气干扰自动校正开源软件VaporFit。它通过有效地去除水蒸气和二氧化碳的可变贡献，显著提高了化学和生物FTIR分析的准确性和再现性，这些可变贡献通常会模糊光谱特征。与传统方法依赖于单个参考光谱的减法不同，VaporFit采用多光谱最小二乘方法，根据整个实验过程中记录的多个大气测量值自动优化减法系数。该软件提供了一个用户友好的图形界面（GUI）和内置工具，包括客观平滑度量和主成分分析（PCA）模块，以方便参数选择和直观地评估校正质量。此外，我们还提供了针对有效大气校正量身定制的数据采集策略的实用建议。用户指南和样本数据集可在https://zenodo.org/records/15411176和https://github.com/piobruzdpg/VaporFit/releases/tag/v1.0免费获得。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.