One-Click solvatochromism Analysis: The SolvatoChrom web tool

IF 4.3 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Pub Date : 2025-05-21 DOI:10.1016/j.saa.2025.126455

Alexander A. Ksenofontov, Elena V. Antina

引用次数: 0

Abstract

Correlation analysis of the effect of solvent solvation parameters on the spectral properties of compounds is an important task, as it helps interpret the experimentally observed sensitivity of spectral characteristics to the solvate environment. Most often, classical statistical analysis tools are used for correlation analysis, but their main drawbacks include limited automation and a non-user-friendly interface. To address these issues, we have developed SolvatoChrom (http://solvatochrome.isc-ras.ru/), a publicly available web tool for automated simple (SLR) and multiple (MLR) linear regression analysis of the effect of solvent solvation parameters on the spectral characteristics of compounds. We hope that SolvatoChrom web tool will enable researchers to significantly accelerate the processing of large volumes of spectral data while minimizing the risk of errors.

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一键式溶剂化变色分析：溶剂化变色web工具

溶剂溶剂化参数对化合物光谱特性影响的相关性分析是一项重要的任务，因为它有助于解释实验观察到的光谱特性对溶剂环境的敏感性。大多数情况下，经典的统计分析工具用于相关性分析，但是它们的主要缺点包括自动化程度有限和非用户友好的界面。为了解决这些问题，我们开发了SolvatoChrom (http://solvatochrome.isc-ras.ru/)，这是一个公开的网络工具，用于自动简单（SLR）和多元（MLR）线性回归分析溶剂溶剂化参数对化合物光谱特征的影响。我们希望，SolvatoChrom网络工具将使研究人员能够显著加快处理大量光谱数据，同时最大限度地降低错误的风险。

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

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 物理-光谱学

CiteScore

8.40

自引率

11.40%

发文量

1364

审稿时长

40 days

期刊介绍： Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.