使用TrAGICo从核磁共振数据中提取趋势：一个Python工具箱。
Extracting Trends From NMR Data With TrAGICo: A Python Toolbox.
作者信息
Fiorucci Letizia, Bruno Francesco, Querci Leonardo, Kubrak Adam, Bindi Jlenia, Rodić Nebojša, Licciardi Giulia, Luchinat Enrico, Parigi Giacomo, Piccioli Mario, Ravera Enrico
机构信息
Centro Europeo di Risonanze Magnetiche, Università degli Studi di Firenze, Sesto Fiorentino, Italy.
Dipartimento di Chimica "Ugo Schiff", Università degli Studi di Firenze, Sesto Fiorentino, Italy.
出版信息
Magn Reson Chem. 2025 Jul;63(8):628-654. doi: 10.1002/mrc.5537. Epub 2025 Jun 12.
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.
在本教程中，我们介绍了TrAGICo（趋势分析引导接口集合），这是一个用Python编写的函数集合，用于从在布鲁克仪器上采集的一维和伪二维核磁共振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，突出了它在各种核磁共振应用中的实用性，比如化学位移温度依赖性的提取、弛豫研究以及反应监测。
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