COLMARvista: an open source 2D and pseudo-3D NMR spectral processing, visualization, and analysis software in JavaScript.

IF 1.3 3区生物学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Biomolecular NMR Pub Date : 2025-03-28 DOI:10.1007/s10858-025-00465-y

Dawei Li, Rafael Brüschweiler

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引用次数: 0

Abstract

COLMARvista is presented as a new, highly versatile software for the easy and intuitive processing and visual inspection of 2D and pseudo-3D NMR data both for uniformly and non-uniformly sampled datasets. COLMARvista allows fully autonomous processing of spectra, including zero-filling, apodization, water suppression, Fourier transformation, and phase correction. Its full integration with DEEP Picker and Voigt Fitter programs allows the automated deconvolution and reconstruction of the experimental spectra for highly quantitative analysis, from compound concentration determination to the extraction of cross-peak specific relaxation parameters, even for signals affected by significant overlap with other peaks. COLMARvista is based on JavaScript and, hence, it is computer-architecture and operating-system independent including its advanced graphics. It runs on all recent web browsers and does not require a potentially elaborate operating-system dependent installation. COLMARvista may serve as a paradigm also for other software projects to prevent the stockpiling of once powerful legacy software that became frozen in time, thereby ensuring continuing progress of the NMR field and its software for future generations of NMR spectroscopists.

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COLMARvista：一个开源的2D和伪3d NMR光谱处理、可视化和分析软件。

COLMARvista是一种新的，高度通用的软件，用于简单直观的处理和视觉检查二维和伪三维核磁共振数据，无论是均匀和非均匀采样数据集。COLMARvista允许完全自主的光谱处理，包括零填充、apozation、水抑制、傅立叶变换和相位校正。它与DEEP Picker和Voigt Fitter程序完全集成，允许对实验光谱进行自动反卷积和重建，以进行高度定量分析，从化合物浓度测定到交叉峰特定松弛参数的提取，即使是受与其他峰显著重叠影响的信号。COLMARvista是基于JavaScript的，因此，它是独立于计算机架构和操作系统的，包括它的高级图形。它可以在所有最新的网络浏览器上运行，而且不需要复杂的操作系统安装。COLMARvista也可以作为其他软件项目的范例，以防止曾经强大的遗留软件在时间上冻结，从而确保核磁共振领域及其软件为未来几代核磁共振波谱学家的持续进步。

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

Journal of Biomolecular NMR 生物-光谱学

CiteScore

6.00

自引率

3.70%

发文量

审稿时长

6-12 weeks

期刊介绍： The Journal of Biomolecular NMR provides a forum for publishing research on technical developments and innovative applications of nuclear magnetic resonance spectroscopy for the study of structure and dynamic properties of biopolymers in solution, liquid crystals, solids and mixed environments, e.g., attached to membranes. This may include: Three-dimensional structure determination of biological macromolecules (polypeptides/proteins, DNA, RNA, oligosaccharides) by NMR. New NMR techniques for studies of biological macromolecules. Novel approaches to computer-aided automated analysis of multidimensional NMR spectra. Computational methods for the structural interpretation of NMR data, including structure refinement. Comparisons of structures determined by NMR with those obtained by other methods, e.g. by diffraction techniques with protein single crystals. New techniques of sample preparation for NMR experiments (biosynthetic and chemical methods for isotope labeling, preparation of nutrients for biosynthetic isotope labeling, etc.). An NMR characterization of the products must be included.