Data Query Tools

Archiving Historical Data

Archiving your data is likely already a step that you already do - but do you use it? Aside from following up on one particular lead, much of the data we collect is left untouched until a project is resurrected. However, with the right tools, these historical datasets can serve as great leads for new sources of compounds of interest, or provide context as to how a molecule is distributed amongst your samples.

Your objectives are dynamic - often we have new lead molecules identified because we’ve asked a new question, or developed a new assay. Our historical archives could be filled with related molecules that are now of interest, and without the proper tools to go back and look - you could miss them completely. In Ometa Flow, we build in tools to help you quickly look for valuable hits, either through spectrum searching with MASST, or pattern matching with MassQL.

Spectrum Matching with MASST

MASST - or the Mass Search Tool - allows for ms/ms spectra to be queried against all historical data to find matches that may have been missed during initial analysis. Using MASST, a newly identified lead can be quickly searched against your data to find samples where it may have evaded detection - offering new sources for isolation. Because it looks across the entire database, it can provide key information about molecule distribution such as what kinds of samples a new biomarker shows up, or if a particular cultivation technique you’ve studied before is effective.

As you collect more data, you can build a MASST database that quickly archives each spectrum. When it’s time to search - it takes seconds to find matches.

Pattern Matching with MassQL

A diagnostic fragment or isotopic pattern can tell you a lot about a molecule. A unique fragment could point towards a molecular class, a pattern of neutral losses can tell you about glycosylation, and an isotopic ratio in the MS1 could be a dead giveaway for a halogenated compound. The problem is - how do you search thousands of spectra to identify these relationships?

MassQL (Mass Spec Query Language) provides a way to quickly communicate these patterns to the platform. With a small set of conditions, MassQL looks through your data to identify spectra which fit exactly what you’re looking for. Have a compound with a diagnostic fragment, a neutral loss pattern AND an isotopic distribution that hints at chlorine? Using MassQL, you can combine all these features into a quick query to not only identify where this compound is found - but point towards analogs that follow the same pattern.