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数据库创建工具用于肽和蛋白质的质量分析,简称 DC-MAPP:一种简化手动分析质谱数据以识别肽/蛋白质序列的独立工具。

Database Creator for Mass Analysis of Peptides and Proteins, DC-MAPP: A Standalone Tool for Simplifying Manual Analysis of Mass Spectral Data to Identify Peptide/Protein Sequences.

机构信息

Centre for Bio-Separation Technology (CBST), Vellore Institute of Technology (VIT), Vellore, Tamil Nadu - 632014, India.

Bioinformatics Programming Laboratory, School of Bio Sciences & Technology (SBST), VIT, Vellore, Tamil Nadu - 632014, India.

出版信息

J Am Soc Mass Spectrom. 2023 Sep 6;34(9):1962-1969. doi: 10.1021/jasms.3c00030. Epub 2023 Aug 1.

DOI:10.1021/jasms.3c00030
PMID:37526995
Abstract

Proteomic studies typically involve the use of different types of software for annotating experimental tandem mass spectrometric data (MS/MS) and thereby simplifying the process of peptide and protein identification. For such annotations, these softwares calculate the / values of the peptide/protein precursor and fragment ions, for which a database of protein sequences must be provided as an input file. The calculated / values are stored as another database, which the user usually cannot view. Database Creator for Mass Analysis of Peptides and Proteins (DC-MAPP) is a novel standalone software that can create custom databases for "viewing" the calculated / values of precursor and fragment ions, prior to the database search. It contains three modules. Peptide/Protein sequences as per user's choice can be entered as input to the first module for creating a custom database. In the second module, / values must be queried-in, which are searched within the custom database to identify protein/peptide sequences. The third module is suited for peptide mass fingerprinting, which can be used to analyze both ESI and MALDI mass spectral data. The feature of "viewing" the custom database can be helpful not only for better understanding the search engine processes, but also for designing multiple reaction monitoring (MRM) methods. Post-translational modifications and protein isoforms can also be analyzed. Since, DC-MAPP relies on the protein/peptide "sequences" for creating custom databases, it may not be applicable for the searches involving spectral libraries. Python language was used for implementation, and the graphical user interface was built with Page/Tcl, making this tool more user-friendly. It is freely available at https://vit.ac.in/DC-MAPP/.

摘要

蛋白质组学研究通常涉及使用不同类型的软件来注释实验串联质谱数据 (MS/MS),从而简化肽和蛋白质鉴定的过程。对于这些注释,这些软件会计算肽/蛋白质前体和片段离子的 / 值,为此必须提供蛋白质序列数据库作为输入文件。计算出的 / 值将存储在另一个数据库中,用户通常无法查看该数据库。肽和蛋白质的 Mass Analysis 的数据库创建者 (DC-MAPP) 是一款新型独立软件,可创建自定义数据库,用于“查看”前体和片段离子的计算 / 值,然后再进行数据库搜索。它包含三个模块。用户可以选择输入肽/蛋白质序列,以在第一个模块中创建自定义数据库。在第二个模块中,必须查询 / 值,然后在自定义数据库中搜索这些 / 值以识别蛋白质/肽序列。第三个模块适用于肽质量指纹图谱,可用于分析 ESI 和 MALDI 质谱数据。“查看”自定义数据库的功能不仅有助于更好地理解搜索引擎的过程,还有助于设计多重反应监测 (MRM) 方法。还可以分析翻译后修饰和蛋白质同工型。由于 DC-MAPP 依赖于蛋白质/肽“序列”来创建自定义数据库,因此它可能不适用于涉及光谱库的搜索。它使用 Python 语言实现,图形用户界面使用 Page/Tcl 构建,使这个工具更具用户友好性。它可在 https://vit.ac.in/DC-MAPP/ 免费获取。

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