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Innovations in Mass Spec Software

Published online at BioCompare, August 2018.

BioCompare published an article about Innovations in Mass Spec Software, which includes ACD/Labs' Richard Lee discussing how ACD/Spectrus enables users to manage unified analytical data from multiple techniques and instruments.

An excerpt from the article is included below:

Universal software

When choosing MS instruments and software capabilities, consider that each vendor has its own software, where acquisition software is locked to a platform. However, given the variety and volume of assays performed, analytical labs generally have multiple brands and instruments. With different vendor algorithms for each instrument, the same sample run on two different machines can give drastically different results. "Third-party software can be beneficial in these cases, on the backend where data gets processed, so all data from each instrument gets processed in the same way. One platform that can pull in data from any instrument, store data and metadata, and process structures, peak areas, and identifications in a single large data repository instead of multiple disparate data sets can simplify collection and processing," says Richard Lee, solution manager at ACD/Labs.

ACD/Labs made a switch in focus to a solution-based approach with their vendor-agnostic Spectrus platform (a processor, database, and analytical tool) a few years ago. The first of these solutions is MetaSense, which can process xenobiotic metabolism studies with integration of metabolite prediction. This approach allows the development of a base platform to manage unified analytical data from multiple techniques and instruments on top of which different functionalities can be added depending on research applications and goals.

A recently enhanced data analysis tool for use on the Spectrus platform is their deconvolution algorithm for co-eluting peaks and noisy baselines for LC/GC/MS data sets. As sample analysis becomes more complex, co-elution of components is nearly unavoidable. This algorithm enables chromatographic deconvolution where overlapping peaks are analyzed to pull out compounds of interest so manual adjustments that distort the data are prevented. An extension of the deconvolution algorithm automatically searches spectral databases to aid in compound identification. This new database query feature presents an extensive, unbiased, and relevant list of structures, easing resource strain for deformulation of complex MS samples.

Read the complete publication online.