ipaPy2:综合概率注释 (IPA) 2.0 - - 一种基于贝叶斯的改进方法,用于注释LC-MS/MS非目标代谢学数据
Francesco Del Carratore1,2, William Eagles1, Juraj Borka1
1Manchester Institute of Biotechnology, Faculty of Science and Engineering, University of Manchester, Manchester M1 7DN, United Kingdom.
Bioinformatics (Oxford, England)
|July 25, 2023
概括
新的ipaPy2工具通过整合并列的MS数据来增强非目标代谢学,以更准确地识别化合物. 这种改进的Python实现提供了一个用户友好的界面和更快的计算,用于概率注释.
科学领域:
- 代谢学 代谢学 代谢学
- 计算化学的计算化学
- 生物信息学是一种生物信息学.
背景情况:
- 非定位代谢学依赖于准确的化合物识别.
- 现有的注释方法可能缺乏统计学严谨性或集成能力.
- 综合概率注释 (IPA) 方法为LC-MS数据提供概率估计.
研究的目的:
- 介绍 ipaPy2,这是IPA方法的重构和增强的Python实现.
- 提高LC-MS实验中自动化代谢物注释的准确性和效率.
- 提供一个用户友好的工具,与现有的代谢学管道集成.
主要方法:
- 将 IPA 方法重构成一个新的 Python 实现 (ipaPy2).
- 整合串联的MS碎片化数据,以提高识别准确度.
- 实施同位素指纹识别,以实现更快,更准确的计算.
- 将ipaPy2与mzMatch管道集成,并开发PeakMLViewerPy用于结果可视化.
主要成果:
- ipaPy2通过结合并行的MS数据,显著提高了代谢物识别的准确性.
- 与以前的版本相比,新的实现提供了更为用户友好的界面.
- 由于将同位素峰集成到指纹中,计算速度要快得多.
- 与 mzMatch 管道和可视化工具的完全集成可增强数据探索.
结论:
- ipaPy2代表了LC-MS非向代谢学自动化代谢物注释的重大进展.
- 该工具提供了统计严格和更准确的化合物识别.
- 它的用户友好的界面和集成能力有助于在研究中更广泛地采用.
更多相关视频
09:24Automated Sample Multiplexing by using Combined Precursor Isotopic Labeling and Isobaric Tagging cPILOT
Published on: December 18, 2020
5.6K
11:00Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS
Published on: May 20, 2013
22.6K
相关概念视频
01:21Tandem Mass Spectrometry
1.1K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and signal-to-noise ratio for the analyte. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called collision-induced...
1.1K
01:33Peptide Identification Using Tandem Mass Spectrometry
6.6K
Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
6.6K
01:19MALDI-TOF Mass Spectrometry
4.9K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.
Matrix-assisted laser desorption ionization (MALDI) is a commonly...
Matrix-assisted laser desorption ionization (MALDI) is a commonly...
4.9K