计算机科学
Python(编程语言)
Unix系统
麻省理工许可证
软件
文档
源代码
同位素
数据挖掘
接口(物质)
图形用户界面
计算科学
操作系统
化学
最大气泡压力法
气泡
有机化学
分子
作者
Pierre Millard,Baudoin Delépine,Matthieu Guionnet,Maud Heuillet,Floriant Bellvert,Fabien Létisse
出处
期刊:Bioinformatics
[Oxford University Press]
日期:2019-03-23
卷期号:35 (21): 4484-4487
被引量:107
标识
DOI:10.1093/bioinformatics/btz209
摘要
Abstract Summary Mass spectrometry (MS) is widely used for isotopic studies of metabolism and other (bio)chemical processes. Quantitative applications in systems and synthetic biology require to correct the raw MS data for the contribution of naturally occurring isotopes. Several tools are available to correct low-resolution MS data, and recent developments made substantial improvements by introducing resolution-dependent correction methods, hence opening the way to the correction of high-resolution MS (HRMS) data. Nevertheless, current HRMS correction methods partly fail to determine which isotopic species are resolved from the tracer isotopologues and should thus be corrected. We present an updated version of our isotope correction software (IsoCor) with a novel correction algorithm which ensures to accurately exploit any chemical species with any isotopic tracer, at any MS resolution. IsoCor v2 also includes a novel graphical user interface for intuitive use by end-users and a command-line interface to streamline integration into existing pipelines. Availability and implementation IsoCor v2 is implemented in Python 3 and was tested on Windows, Unix and MacOS platforms. The source code and the documentation are freely distributed under GPL3 license at https://github.com/MetaSys-LISBP/IsoCor/ and https://isocor.readthedocs.io/.
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