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

文献类型：期刊论文

作者Liu, Chunxiang1,3; Meng, Qian1; Li, Yun1; Wang, Hanze1; Yang, Huanya1; Ou, Huiting1,3; Ye, Saiyi1,3; Yao, Changliang1; Bi, Qirui1; Wei, Wenlong1
刊名ANALYTICAL CHEMISTRY
出版日期2025-04-11
卷号97期号:15页码:8231-8240
ISSN号0003-2700
DOI10.1021/acs.analchem.4c05062
通讯作者Zhang, Jianqing(zhangjianqing@simm.ac.cn) ; Guo, Dean(daguo@simm.ac.cn)
英文摘要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.
WOS关键词QUANTIFICATION ; IDENTIFICATION
资助项目National Natural Science Foundation of China[GUIKEAA22096029] ; National Natural Science Foundation of China[GUIKEAA23023035] ; Guangxi Science and Technology Major Project/Program ; SIMM-National Engineering Research Center of TCM Standardization Technology independent research program
WOS研究方向Chemistry
语种英语
WOS记录号WOS:001465846800001
出版者AMER CHEMICAL SOC
源URL[http://119.78.100.183/handle/2S10ELR8/317431]  
专题中国科学院上海药物研究所
通讯作者Zhang, Jianqing; Guo, Dean
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Natl Engn Res Ctr TCM Standardizat Technol, Shanghai 201203, Peoples R China
2.Shanghai Univ Tradit Chinese Med, Shanghai 201203, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Chunxiang,Meng, Qian,Li, Yun,et al. RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry[J]. ANALYTICAL CHEMISTRY,2025,97(15):8231-8240.
APA Liu, Chunxiang.,Meng, Qian.,Li, Yun.,Wang, Hanze.,Yang, Huanya.,...&Guo, Dean.(2025).RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry.ANALYTICAL CHEMISTRY,97(15),8231-8240.
MLA Liu, Chunxiang,et al."RapidMass: A Graphical Data Processing Application for Automated Species Authentication in High-Throughput Mass Spectrometry".ANALYTICAL CHEMISTRY 97.15(2025):8231-8240.

入库方式： OAI收割

来源：上海药物研究所

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