ElucidataInc / ElMaven

LC-MS data processing tool for large-scale metabolomics experiments.
https://resources.elucidata.io/elmaven/
GNU General Public License v2.0
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Fix grouping and reduce RAM usage #1414

Open shubhra-agrawal opened 2 years ago

shubhra-agrawal commented 2 years ago

Copied from an email received from @AndrewRosko: I have indeed found a small bug (2 missing lines) in the EIC pulling code that causes incorrect grouping of peaks, especially when searching by retention time as well as m/z.

The only other change I have made so far is another 2-line change in the mzSample file loader that trims some zeros off the Scan arrays, to cut the RAM usage by ~50%. On our system, despite still loading the entirety of the intensity data into memory, this makes a big difference in file load time.