NMRpQuant：一种通过一维 1H NMR 图谱进行大规模尿液总蛋白定量分析的自动化软件。

NMRpQuant: an automated software for large scale urinary total protein quantification by one-dimensional 1H NMR profiles.

机构信息

Section of Bioanalytical Chemistry, Division of Systems Medicine, Department of Metabolism, Digestion and Reproduction, Imperial College London, London SW7 2AZ, UK.

National Phenome Centre, Department of Metabolism, Digestion and Reproduction, Imperial College London, London W12 0NN, UK.

出版信息

Bioinformatics. 2022 Sep 15;38(18):4437-4439. doi: 10.1093/bioinformatics/btac502.

DOI:10.1093/bioinformatics/btac502

PMID:35861573

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9477529/

Abstract

SUMMARY

1H nuclear magnetic resonance (NMR) spectroscopy is an established bioanalytical technology for metabolic profiling of biofluids in both clinical and large-scale population screening applications. Recently, urinary protein quantification has been demonstrated using the same 1D 1H NMR experimental data captured for metabolic profiling. Here, we introduce NMRpQuant, a freely available platform that builds on these findings with both novel and further optimized computational NMR approaches for rigorous, automated protein urine quantification. The results are validated by interlaboratory comparisons, demonstrating agreement with clinical/biochemical methodologies, pointing at a ready-to-use tool for routine protein urinalyses.

AVAILABILITY AND IMPLEMENTATION

NMRpQuant was developed on MATLAB programming environment. Source code and Windows/macOS compiled applications are available at https://github.com/pantakis/NMRpQuant, and working examples are available at https://doi.org/10.6084/m9.figshare.18737189.v1.

SUPPLEMENTARY INFORMATION

Supplementary data are available at Bioinformatics online.

摘要

1H 核磁共振（NMR）光谱是一种成熟的生物分析技术，可用于临床和大规模人群筛查应用中生物体液的代谢组学分析。最近，已证明可以使用为代谢组学分析捕获的相同 1D 1H NMR 实验数据来定量尿液中的蛋白质。在这里，我们介绍了 NMRpQuant，这是一个免费的平台，它基于这些发现，结合了新颖的和进一步优化的计算 NMR 方法，用于严格、自动的蛋白质尿液定量。通过实验室间的比较验证了结果，表明与临床/生化方法一致，这表明它是一种用于常规蛋白质尿液分析的即用型工具。

可用性和实现

NMRpQuant 是在 MATLAB 编程环境中开发的。源代码和 Windows/macOS 编译应用程序可在 https://github.com/pantakis/NMRpQuant 上获得，工作示例可在 https://doi.org/10.6084/m9.figshare.18737189.v1 上获得。