RapidMass：高通量质谱法中自动物种认证的图形数据处理应用

IF 6.7 1区化学 Q1 CHEMISTRY, ANALYTICAL

Analytical Chemistry Pub Date : 2025-04-11 DOI:10.1021/acs.analchem.4c05062

Chunxiang Liu, Qian Meng, Yun Li, Hanze Wang, Huanya Yang, Huiting Ou, Saiyi Ye, Changliang Yao, Qirui Bi, Wenlong Wei, Jianqing Zhang, Dean Guo

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引用次数: 0

摘要

高通量质谱（HT-MS）有助于快速，大规模的数据采集，为各种分析挑战提供快速有效的解决方案。然而，MS生成的数据量越来越大，需要自动化和易于使用的处理工具。目前，还没有与大多数物种认证或分类工具兼容的免费软件。在这里，我们介绍RapidMass，一个尖端的软件平台，旨在自动处理、评估、展示和管理物种鉴定的HT-MS数据。主要功能包括简化的工作流程，用于处理来自各种仪器的光谱（例如，DI-MS, asp - ms, DART-MS），三种用于未知样品评分的专用算法，峰注释审查，MS1和MS2光谱的可视化，以及用于定制数据管理的可扩展个人数据库。在涵盖不同样品组成、仪器类型、供应商、分辨率和质谱采集模式的9个数据集上进行了性能验证，证明了RapidMass的优异性能，每个样品的处理时间为12到20秒，对于容易混淆的植物，认证准确率从97%到100%不等。凭借其用户友好的界面，RapidMass使用户能够创建和管理个性化数据库，为各个领域的广泛应用提供了重要前景。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry

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RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry

High-throughput mass spectrometry (HT-MS) facilitates rapid, large-scale data acquisition, providing a fast and efficient solution for various analytical challenges. However, the increasing volume of data generated by MS requires automation and easy-to-use processing tools. Currently, there is no freely available software that is compatible with most instruments for species authentication or classification. Here, we introduce RapidMass, a cutting-edge software platform designed to automate the handling, evaluation, presentation, and management of HT-MS data for species identification. Key features include a streamlined workflow for processing spectra from various instruments (e.g., DI-MS, ASAP-MS, DART-MS), three specialized algorithms for scoring unknown samples, peak annotation review, visualization of MS1 and MS2 spectra, and an expandable personal database for customized data management. Performance validation conducted on nine data sets covering diverse sample compositions, instrument types, suppliers, resolutions, and MS acquisition modes, demonstrated RapidMass’s excellent performance, with processing times of 12 to 20 s per sample and authentication accuracies ranging from 97% to 100% for easily confused plants. With its user-friendly interface, RapidMass empowers users to create and manage personalized databases, presenting significant prospects for broad applications across various fields.

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来源期刊

Analytical Chemistry 化学-分析化学

CiteScore

12.10

自引率

12.20%

发文量

1949

审稿时长

1.4 months

期刊介绍： Analytical Chemistry, a peer-reviewed research journal, focuses on disseminating new and original knowledge across all branches of analytical chemistry. Fundamental articles may explore general principles of chemical measurement science and need not directly address existing or potential analytical methodology. They can be entirely theoretical or report experimental results. Contributions may cover various phases of analytical operations, including sampling, bioanalysis, electrochemistry, mass spectrometry, microscale and nanoscale systems, environmental analysis, separations, spectroscopy, chemical reactions and selectivity, instrumentation, imaging, surface analysis, and data processing. Papers discussing known analytical methods should present a significant, original application of the method, a notable improvement, or results on an important analyte.