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NPvis:肽类天然产物-MS/MS匹配的交互式可视化工具

NPvis: An Interactive Visualizer of Peptidic Natural Product-MS/MS Matches.

作者信息

Kunyavskaya Olga, Mikheenko Alla, Gurevich Alexey

机构信息

Center for Algorithmic Biotechnology, St. Petersburg State University, 199004 St. Petersburg, Russia.

出版信息

Metabolites. 2022 Jul 29;12(8):706. doi: 10.3390/metabo12080706.

Abstract

Peptidic natural products (PNPs) represent a medically important class of secondary metabolites that includes antibiotics, anti-inflammatory and antitumor agents. Advances in tandem mass spectra (MS/MS) acquisition and in silico database search methods have enabled high-throughput PNP discovery. However, the resulting spectra annotations are often error-prone and their validation remains a bottleneck. Here, we present NPvis, a visualizer suitable for the evaluation of PNP-MS/MS matches. The tool interactively maps annotated spectrum peaks to the corresponding PNP fragments and allows researchers to assess the match correctness. NPvis accounts for the wide chemical diversity of PNPs that prevents the use of the existing proteomics visualizers. Moreover, NPvis works even if the exact chemical structure of the matching PNP is unknown. The tool is available online and as a standalone application. We hope that it will benefit the community by streamlining PNP data analysis and validation.

摘要

肽类天然产物(PNPs)是一类具有重要医学意义的次生代谢产物,包括抗生素、抗炎药和抗肿瘤药物。串联质谱(MS/MS)采集技术和计算机数据库搜索方法的进步使得高通量PNP发现成为可能。然而,由此产生的光谱注释往往容易出错,其验证仍然是一个瓶颈。在这里,我们展示了NPvis,一种适用于评估PNP-MS/MS匹配的可视化工具。该工具将注释的光谱峰交互式地映射到相应的PNP片段,并允许研究人员评估匹配的正确性。NPvis考虑到了PNPs广泛的化学多样性,这使得现有的蛋白质组学可视化工具无法使用。此外,即使匹配的PNP的确切化学结构未知,NPvis也能工作。该工具可在线获取,也有独立应用程序。我们希望它将通过简化PNP数据分析和验证为该领域带来益处。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/57bf/9415073/4f9dbd3095dd/metabolites-12-00706-g001.jpg

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