Compound-standard mixture SA, LC-MS acquisition SA1 (paper 7.6)
phalaena:sample:PA-S-7-6-sa1
One Thermo .raw LC-MS acquisition (SA1.raw) from the Li 2018 compound-standard benchmark deposit (MetaboLights MTBLS733): one injection of standard mixture SA, which holds the same 1,100 compounds as mixture SB, 970 of them at the same concentration. The deposit's sample table lists the file as Piper nigrum seed, but the black pepper extract belongs to a separate experiment of the same study (silent-failures preprint, Table S1). The known composition makes it a benchmark dataset whose feature space is partly known. We use this file as one of two acquisitions in the validation slice. Because it is a Thermo .raw, the file routes through the RAW_TO_MZML ThermoRawFileParser stage to indexed mzML before the feature-finding chain, exercising a conversion branch the three Wave-2 metabolomics papers all skipped. This acquisition reported 45,413 features in the run's summary/summary.json.
- kind
- sample
- organism
- Piper nigrum (black pepper)
- assay
- untargeted LC-MS metabolomics
- instrument
- LC-MS (untargeted), Thermo .raw acquisition
- status
- reviewed
- metabolights:MTBLS733
- ncbitaxon:13216
View Compound-standard mixture SA, LC-MS acquisition SA1 (paper 7.6) on the Phalaena Wiki