Česká společnost pro hmotnostní spektrometrii

(5. konference České společnosti pro hmotnostní spektrometrii - FrO-017)
Metabolite Mapper (M2): New processing-miningplatform for high resolution mass spectral metabolomic "big data"

Jan Fesl ^1,2 *, Martin Moos ¹, Šimek Petr ¹

1. BC AV CR
2. UAI PRF JU

Abstrakt

High-resolution mass spectrometry (HRMS) has rapidly expanded into biological, biomedical and omics research and often generates tremendous data packages, typically named "big data". In this contribution, we describe a new software-hardware platform for the big data processing/mining obtained from non-targeted metabolomics LC-HRMS data analysis. The hardware architecture consists of a series of multiprocessor computers and is supported by the developed software tool called Metabolite Mapper (M2) which utilizes distributed parallel computing services. The M2 organizes on-line data transfer from the measuring LC-HRMS instrument and ultrafast processing of LC-HRMS large data sample batches by the M2 platforms which is accomplished in a few minutes. The main M2 features possess standard current metabolomics routines: peak picking, compound alignment, prediction of the elemental composition based on heuristic rules, compounds identification by the various in-house and online databases. Moreover the interactive web interface called MetCloud enables remote data processing and mining. The remote access and supercomputing “central mining utility” (CMU) facility developed at the Dept. of Applied Informatics, University of South Bohemia, create a comfortable environment for the effective data processing and mining of the acquired large LC-HRMS sample batches and facilitate thus the time-consuming manipulation with the acquired and storaged HRMS big data.

* Korespondující autor: fesl@post.cz