arcMS:将多维高分辨率质谱数据转换为柱状格式,用于紧的存储和快速访问
1LEESU, Univ Paris Est Créteil, Ecole des des Ponts, Créteil F-94010, France.
Bioinformatics advances
|March 4, 2025
概括
arcMS R 软件包通过将 Waters UNIFI 文件转换成 Apache Parquet 格式来简化处理高分辨率质谱数据. 这使得有效的数据访问和集成到开源生物信息学工作流中成为可能.
科学领域:
- * 计算化学 计算化学
- * 生物信息学是一门学科.
- * 分析化学 分析化学
背景情况:
- *高分辨率质谱 (HRMS) 数据通常存在于专有格式,阻碍了可访问性和互操作性.
- *现有的工作流很难有效地管理和分析大型HRMS数据集,特别是具有额外维度的数据集,如离子移动性.
- * 对于HRMS数据处理的开源,高效工具的需求对于推动科学发现至关重要.
研究的目的:
- * 引入arcMS R包,这是一个开源解决方案,用于管理HRMS数据.
- *为从水域UNIFI软件中收集质谱/离子移动性数据 (MSE) 提供一种方法.
- *为了方便在Apache Parquet格式中存储MSE数据,以提高可访问性和兼容性.
主要方法:
- *开发了arcMS R包,可在GitHub上使用.
- * 实现从水域UNIFI软件中提取MSE数据的功能.
- * 将提取的数据转换和存储到Apache Parquet格式.
- * 提供R/Shiny应用程序,用于使用Arrow库进行数据可视化和过.
主要成果:
- *成功地收集和存储MSE数据,以高效的Apache Parquet格式.
- * 证明了对处理的HRMS数据的快速和简单访问.
- *启用了与各种编程环境的兼容性,以便无地处理数据.
- * 方便处理复杂的HRMS数据,包括离子移动性维度.
结论:
- * arcMS R 包为克服 HRMS 中专有数据格式挑战提供了强大的解决方案.
- * 它与Apache Parquet和R/Shiny的集成可以提高数据的可访问性,操作性和分析性.
- * 该工具促进在质谱研究中采用高效和开源的工作流程.
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