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Producing Innovative Data Analysis Systems for Mass Spectrometry

Gas and liquid chromatography with mass spectrometry detection (GC/MS and LC/MS) are the most often used analytical techniques in industries ranging from environmental and petrochemical to human and animal life science studies. In partnership with Professor Robbat’s team at Tufts University, we at EPAM developed innovative algorithms and wrote software code to produce data analysis software systems for GC/MS and LC/MS.

Explaining how we contributed to the project, Professor Robbat said, “The EPAM team [brought] software architecture know-how, professional code writing and leading-edge technologies to the project. EPAM’s efforts helped accelerate final product innovation by producing multiple software products from the same architectural platform.”

Because GC/MS (small molecules) and LC/MS (large molecules) target different customers, each software product’s look, feel and ease of use must match the skillset and knowledge of the end-user. Customers include end-users whose samples are complex and require selective, unambiguous identification and quantification of known and unknown volatile and non-volatile organics, including academic, government, and commercial research and contract analysis.

Although the mass spectrometry market exceeds $2 billion, both the library- and model-building GC and LC techniques are in their infancy. Why? Until now, data analysis software did not exist to untangle the complex spectra produced when one or more compounds enter the MS at the same time. While instrument companies have worked on this problem for decades, none of them have solved this problem.

EPAM has developed applications for the metabolomic analysis of plant materials, which were used in the first comprehensive analysis of tea leaves and change in plant chemistry as a function of extreme weather events (pre- and post-monsoon rains)[1].

New software platforms include the means to analyze complex samples by GC-GC/MS and LC-LC/MS (library-building by heartcutting one-minute sample portions from the first to second column), and GCxGC/MS and LCxLC/MS (model-building by transferring 10-second sample portions from the first to second column). The application also features updated visualizations of the complex, two-dimensional data, as opposed to the traditional ion current chromatogram of GC/MS and LC/MS. Capturing, analyzing and presenting this data will lead to new discoveries in many of the industries mentioned above.

Today, the biggest problems pressing society cannot be solved without crossing traditional scientific boundaries. We think that our technology combined with the rapid advancement of GC/MS and LC/MS instrumentation will provide data scientists, engineers and health professionals the opportunity to advance their respective industries.

[1] Robbat A Jr, Kfourya N, Baydakov E, Gankin Y. Optimizing targeted/untargeted metabolomics by automating gas chromatography/mass spectrometry workflows. Journal of Chromatography A. 2017 (1505): 96-105.