BLINK 能够实现超快的双重质谱测量和共弦相似度得分
Thomas V Harwood1, Daniel G C Treen1, Mingxun Wang2
1Environmental Genomics and Systems Biology Division, The DOE Joint Genome Institute, Lawrence Berkeley National Laboratory, One Cyclotron Road, Berkeley, CA, 94720, USA.
我们开发了Blur-and-Link (BLINK),一种新的代谢学方法,用于更快地识别化合物. BLINK显著加快了双重质谱分析的速度,使以前时间限制的计算成为可能.
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:
- 同位数相似性是代谢学中一种长期存在的方法,用于使用联质谱数据识别化合物.
- 像MatchMS这样的现有方法虽然有效,但由于基于循环的对齐和评分,它们在计算上是密集的.
研究的目的:
- 引入一个显著更快的算法,用于在代谢学中得分共弦相似性.
- 为了提高联合质谱的化合物识别效率.
主要方法:
- 开发了模糊和链接 (BLINK) 方法,它绕过了片段对齐.
- 利用稀疏矩阵运算,同时对所有的光谱对进行评分.
- 将BLINK的性能与基于循环的标准实现MatchMS进行了比较.
主要成果:
- 与MatchMS相比,BLINK的速度提高了3000多倍.
- 在0.7的相似度切线下,BLINK和MatchMS显示了同等的化合物识别协议.
- 超过99%的分数和匹配的离子计数在BLINK和MatchMS之间是相同的.
结论:
- BLINK方法为代谢学数据分析提供了显著的性能提升.
- 这种速度的提高可以促进以前被计算资源限制的复杂计算.
- BLINK有可能通过实现更大规模的分析来扩大代谢学研究的范围.
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