West Coast Metabolomics Center, UC Davis Genome Center, University of California, Davis, CA, USA.
Nat Methods. 2023 Oct;20(10):1475-1478. doi: 10.1038/s41592-023-02012-9. Epub 2023 Sep 21.
Public repositories of metabolomics mass spectra encompass more than 1 billion entries. With open search, dot product or entropy similarity, comparisons of a single tandem mass spectrometry spectrum take more than 8 h. Flash entropy search speeds up calculations more than 10,000 times to query 1 billion spectra in less than 2 s, without loss in accuracy. It benefits from using multiple threads and GPU calculations. This algorithm can fully exploit large spectral libraries with little memory overhead for any mass spectrometry laboratory.
代谢组学质谱的公共存储库包含超过 10 亿项条目。使用开放式搜索、点积或信息熵相似度，单个串联质谱谱图的比较需要超过 8 小时。快速信息熵搜索使计算速度提高了 10000 多倍，在不到 2 秒的时间内查询 10 亿个光谱，而不会降低准确性。它受益于使用多个线程和 GPU 计算。该算法可以充分利用大型光谱库，而不会对任何质谱实验室的内存开销造成很大影响。
