A Web Service Framework for Interactive Analysis of Metabolomics Data

作者：Lyutvinskiy Yaroslav; Watrous Jeramie D; Jain Mohit; Nilsson Roland^*

来源：Analytical Chemistry, 2017, 89(11): 5714-5719.

DOI：10.1021/acs.analchem.7b00890

Analyzing mass spectrometry-based metabolomics data presents a,Major challenge to metabolism researchers, as it requires downloading and processing large data volumes through complex "pipelines", even in Cases where only a single metabolite or peak is of interest. This presents a significant hurdle for data sharing, reanalysis, or meta-arialysis:, of existing data sets, Whether-locally-Stored or available from public repositories. Here we introduce mzAccess, a software system that Provides interactive, online access to primary mass spectrometry data in real-time via a Web service protocol, circumventing the need for bulk data processing. mzAccess allows querying instrument data for spectra, chromatograms, or two-dimensional MZ-RT areas in either profile or centroid modes through a simple, uniform interface that is independent of vendor or instrument type. Using, a cache, mechanism, mzAccess achieves response times in the millisecond range for typical liquid chromatography mass spectrometry (LC-MS) peaks, enabling real-time browsing of large data sets with hundreds or even thousands of samples. By simplifying access to metabolite data, we hope that this system will help enable data sharing and reanalysis in the Metabolomics field.

• 出版日期2017-6-6