用TrAGICo从NMR数据中提取趋势：Python工具箱。

IF 1.9 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Magnetic Resonance in Chemistry Pub Date : 2025-06-12 DOI:10.1002/mrc.5537

Letizia Fiorucci, Francesco Bruno, Leonardo Querci, Adam Kubrak, Jlenia Bindi, Nebojša Rodić, Giulia Licciardi, Enrico Luchinat, Giacomo Parigi, Mario Piccioli, Enrico Ravera

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引用次数: 0

摘要

在本教程中，我们介绍了TrAGICo (Trends Analysis Guided Interfaces Collection)，这是一个Python函数集合，用于从布鲁克仪器上获得的1D和伪2d NMR光谱中提取和分析实验参数。我们通过实际例子展示了TrAGICo的应用，强调了它在各种核磁共振应用中的实用性，如提取化学位移温度依赖性，弛豫研究和反应监测。

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查看原文本刊更多论文

Extracting Trends From NMR Data With TrAGICo: A Python Toolbox.

In this tutorial, we present TrAGICo (Trends Analysis Guided Interfaces Collection), a Python collection of functions for the extraction and analysis of experimental parameters from 1D and pseudo-2D NMR spectra acquired on Bruker instruments. We demonstrate the application of TrAGICo through practical examples, highlighting its utility for various NMR applications, such as extraction of the chemical shift temperature dependence, relaxation studies, and reaction monitoring.

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来源期刊

Magnetic Resonance in Chemistry 化学-光谱学

CiteScore

4.70

自引率

10.00%

发文量

审稿时长

1 months

期刊介绍： MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published. The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organisations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.