TIMSCONVERT: a workflow to convert trapped ion mobility data to open data formats
TIMSCONVERT: a workflow to convert trapped ion mobility data to open data formats
复制标题
TIMSCONVERT：将捕获离子淌度数据转换为开放数据格式的工作流程
DOI：
10.1093/bioinformatics/btac419
复制
发表时间：
2022
期刊：
影响因子：
5.8
通讯作者：
Vitek, ed., Olga
中科院分区：
文献类型：
--
作者：
Luu, Gordon T.;Freitas, Michael A.;Lizama-Chamu, Itzel;McCaughey, Catherine S.;Sanchez, Laura M.;Wang, Mingxun;Vitek, ed., Olga
质谱分析的进步导致了具有离子迁移谱分析能力和双源仪器的质谱仪的发展;然而，当前的软件生态系统缺乏与使用开源软件和管道的下游数据分析的互操作性。来自timsTOF Pro/的数据转换高通量工作流程fleX质谱仪原始数据文件转换为mzML和imzML格式，其中包含离子迁移率数据，同时保持与数据分析工具兼容。我们展示了几个使用timsTOF fleX MS上不同实验和采集模式采集的数据的示例。可用性和实施TIMSConvert及其文档可在https://github.com/gtluu/timsconvert上找到，并可作为Windows和Linux的独立命令行界面工具，NextFlow工作流程和全球天然产品社交（GNPS）平台的在线。补充信息补充数据可在Bioinformatics online上找到。
MotivationAdvances in mass spectrometry have led to the development of mass spectrometers with ion mobility spectrometry capabilities and dual-source instrumentation; however, the current software ecosystem lacks interoperability with downstream data analysis using open-source software and pipelines.ResultsHere, we present TIMSCONVERT, a data conversion high-throughput workflow from timsTOF Pro/fleX mass spectrometer raw data files to mzML and imzML formats that incorporates ion mobility data while maintaining compatibility with data analysis tools. We showcase several examples using data acquired across different experiments and acquisition modalities on the timsTOF fleX MS.Availability and implementationTIMSCONVERT and its documentation can be found at https://github.com/gtluu/timsconvert and is available as a standalone command-line interface tool for Windows and Linux, NextFlow workflow and online in the Global Natural Products Social (GNPS) platform.Supplementary informationSupplementary data are available atBioinformaticsonline.