| Title: | Data to test the msPurity package |
|---|---|
| Description: | Data to test the msPurity package |
| Authors: | Thomas N. Lawson |
| Maintainer: | Thomas N. Lawson <[email protected]> |
| License: | GPL (>= 2) |
| Version: | 1.40.0 |
| Built: | 2026-10-10 11:09:06 UTC |
| Source: | https://github.com/bioc/msPurityData |
This data package contains test data to be used with package msPurity, see folders lcms and dims. This contains LC-MS, LC-MS/MS and DI-MS datasets in mzML format. There are also various .csv files and .rds files representing model outputs from the msPurity package. The LC-MS, LC-MS/MS and DI-MS datasets have been reduced in size by reducing the number of scans and m/z range.
The data package also contains a fragmentation spectral library created by msp2db (https://msp2db.readthedocs.io/en/latest/) with data from MassBank, GNPS, LipidBlast and HMDB. This is the default spectral library that is used with the spectral_matching with msPurity. The library data is from MoNA (http://mona.fiehnlab.ucdavis.edu/downloads) downloaded on 5th November 2018.
The dataset also contains data relating to the msPurity publication.