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MSIGen:一个用于处理和可视化质谱成像数据的开源Python软件包。

MSIGen: An Open-Source Python Package for Processing and Visualizing Mass Spectrometry Imaging Data.

作者信息

Hernly Emerson, Hu Hang, Laskin Julia

机构信息

Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, United States.

出版信息

J Am Soc Mass Spectrom. 2024 Oct 2;35(10):2315-2323. doi: 10.1021/jasms.4c00178. Epub 2024 Sep 2.

Abstract

Mass spectrometry imaging (MSI) provides information about the spatial localization of molecules in complex samples with high sensitivity and molecular selectivity. Although point-wise data acquisition, in which mass spectra are acquired at predefined points in a grid pattern, is common in MSI, several MSI techniques use line-wise data acquisition. In line-wise mode, the imaged surface is continuously sampled along consecutive parallel lines and MSI data are acquired as a collection of line scans across the sample. Furthermore, aside from the standard imaging mode in which full mass spectra are acquired, other acquisition modes have been developed to enhance molecular specificity, enable separation of isobaric and isomeric species, and improve sensitivity to facilitate the imaging of low abundance species. These methods, including MS/MS-MSI in both MS and MS modes, multiple-reaction monitoring (MRM)-MSI, and ion mobility spectrometry (IMS)-MSI have all demonstrated their capabilities, but their broader implementation is limited by the existing MSI analysis software. Here, we present MSIGen, an open-source Python package for the visualization of MSI experiments performed in line-wise acquisition mode containing MS, MS, MRM, and IMS data, which is available at https://github.com/LabLaskin/MSIGen. The package supports multiple vendor-specific and open-source data formats and contains tools for targeted extraction of ion images, normalization, and exportation as images, arrays, or publication-style images. MSIGen offers multiple interfaces, allowing for accessibility and easy integration with other workflows. Considering its support for a wide variety of MSI imaging modes and vendor formats, MSIGen is a valuable tool for the visualization and analysis of MSI data.

摘要

质谱成像(MSI)能够以高灵敏度和分子选择性提供复杂样品中分子空间定位的信息。尽管在MSI中常见的是逐点数据采集,即在网格模式下的预定义点采集质谱图,但也有几种MSI技术采用逐行数据采集。在逐行模式下,沿着连续的平行线对成像表面进行连续采样,并将MSI数据作为跨样品的一系列线扫描采集。此外,除了采集全质谱的标准成像模式外,还开发了其他采集模式以提高分子特异性、实现等压和同分异构体的分离,并提高灵敏度以促进低丰度物种的成像。这些方法,包括MS/MS模式下的MS/MS-MSI、多反应监测(MRM)-MSI和离子淌度谱(IMS)-MSI都已展示了它们的能力,但它们的更广泛应用受到现有MSI分析软件的限制。在此,我们介绍MSIGen,这是一个用于可视化以逐行采集模式进行的MSI实验的开源Python包,包含MS、MS、MRM和IMS数据,可在https://github.com/LabLaskin/MSIGen获取。该包支持多种特定于供应商的和开源的数据格式,并包含用于靶向提取离子图像、归一化以及导出为图像、数组或出版物样式图像的工具。MSIGen提供多个接口,便于访问并易于与其他工作流程集成。鉴于其对多种MSI成像模式和供应商格式的支持,MSIGen是用于可视化和分析MSI数据的宝贵工具。

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