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相关概念视频

Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

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The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Profiling of Methyltransferases and Other S-adenosyl-L-homocysteine-binding Proteins by Capture Compound Mass Spectrometry CCMS
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CCSfind:一种用于建立化学信息的LC-IM-MS数据库的工具.

Sangeeta Kumari1, Tim Causon2

  • 1Core Facility Bioinformatics, BOKU University, Vienna, Austria.

Journal of mass spectrometry : JMS
|May 13, 2024
PubMed
概括

一个名为CCSfind的新工具,可以从离子移动性质谱 (IM-MS) 数据中建立全面的数据库. 它捕获了完整的离子移动性光谱和引物,改善了小分子分析和数据库构建.

关键词:
我们的SQLite是SQLite.适应者 适应者 适应者漂流管 IM-MS IM-MS 漂流管 IM-MS 漂流管 IM-MS 漂流管 IM-MS峰值采摘 采摘峰值采摘是什么意思质体是原体的原体.Python 是一个 Python 语言.

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科学领域:

  • 分析化学 分析化学
  • 计算化学计算化学
  • 频谱测量是一种光谱测量.

背景情况:

  • 离子移动性质谱 (IM-MS) 提供精确的质量和离子形状/尺寸数据 (移动性K,碰撞截面CCS).
  • 当前的分析数据库无法完全捕捉IM-MS数据,例如全移动性光谱 (CCS分布) 或额外的离子物种 (例如引物).
  • 这限制了对小分子的实验IM-MS测量的全面利用.

研究的目的:

  • 介绍CCSfind,这是一个新的计算工具,用于从实验IM-MS测量中构建全面的数据库.
  • 为了在单个数据步骤中实现完整的离子移动性光谱和多种离子物种的统一处理和存储.
  • 提高IM-MS数据的分析实用性,用于小分子表征和数据库创建.

主要方法:

  • CCSfind分析开源的 mzML 文件,以根据输入的化学配方定位预测的离子物种.
  • 该工具处理的是染色学分离的异构体和IM分离的异构体离子 (原构体,变态体).
  • 用户定义的SQL输出格式允许简单的数据库输入创建,高效处理大型文件 (最多1GB在<2分钟内).

主要成果:

  • 通过实验IM-MS数据,CCSfind成功地建立了全面的数据库,整合了全移动性光谱和各种离子物种.
  • 该工具有效处理大型数据集,计算时间与输入文件大小或分子公式数量线性缩放.
  • 结果可以在数据库承诺之前手动审查和注释实验设置,确保数据完整性.

结论:

  • 通过实现全面的数据库构建,CCSfind代表了利用IM-MS数据进行小分子分析的重大进步.
  • 该工具通过捕捉IM-MS实验数据的全部丰富性来解决当前数据库的局限性.
  • 在IM-MS研究中,CCSfind有助于改进数据管理和检索,支持更详细的分子表征.