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LabManager: Analyzing and Interpreting Mass Spectral Data

LabManager: Analyzing and Interpreting Mass Spectral Data

by Rachel Muenz

Published online at LabManager, May 2015.

Doug Kiehl, principal research scientist at Eli Lilly, discusses the value ACD/Labs technology brings to his company.

There are some attractive tools and software commercially available for processing and interpreting mass spectrometry data. One of the attractive attributes of some software packages is that they're able to take data from various mass spectrometry vendor platforms and transform these into a vendor-neutral format. They're able to provide a unified solution for looking at multiple mass spectrometry data streams in a single format. Then there is opportunity to apply additional tools in the interpretation of this data, such as spectral libraries and common processing parameters. There is also the ability to organize and report results in an efficient and effective manner.

An interesting concept in lab informatics is the idea of a so-called "unified laboratory intelligence" approach which enables analytical labs to make data rapidly accessible, live, and re-useable. In my lab, for example, we have instrumentation from different vendors and each comes with its own piece of software and proprietary data format. If I desire to use legacy information to help me identify an unknown, I would typically have to employ manual searches across several databases and document repositories to see if I've observed anything similar in the past. With this approach, analytical data from different instrument platforms and vendors, and even different spectroscopic techniques could be unified in a vendor-neutral format in a single software platform. I could search mass spectra for an unknown against the database to quickly determine if it's been previously identified, or identify structural fragments based on comparing fragmentation patterns. This not only saves time but also means the data being generated every day is adding to our overall corporate knowledge space. Additionally, having raw data and results readily retrievable from a common repository is essential in a regulated environment such as ours.