Table 12.
Metabolomics data sets packaged as R packages.
| Content | Package | Reference | Repos |
|---|---|---|---|
| LC-MS | |||
| 12 HPLC-MS NetCDF files (Agilent 1100 LC-MSD SL). | faahKO | [328] | BioC |
| 16 UPLC-MS mzData files (Bruker microTOFq). | mtbls2 | [111] | BioC |
| 12 UPLC-MS mzML files (AB Sciex TripleTOF 5600, SWATH mode). | mtbls297 | [329] | GitHub |
| Different raw MS files (LTQ, TripleQ, FTICR, Orbitrap, QTOF) some in different formats (mzML, mzXML, mzData, mzData.gz, NetCDF, mz5). Also mzid format from proteomics. | msdata | BioC | |
| Metadata and DDA MS/MS spectra of 15 narcotics standards (LTQ Orbitrap XL). | RMassBankData | [110] | BioC |
| 183 × 109 peak table. | ropls | [210] | BioC |
| 69 × 5501 peak table. | biosigner | [177] | BioC |
| 40 × 1632 peak table. | BioMark | [178] | CRAN |
| Raw MS files from a set of blanks and standards that contain common environmental contaminants (acquired with Bruker maXis 4G). | patRoonData | GitHub | |
| Proteomics, metabolomics GC-MS and Lipidomics data from Calu-3 cell culture; 3 mockulum treated and 9 MERS-CoV treated; Time point, 18 h from MassIVE dataset ids MSV000079152, MSV000079153, MSV000079154. | pmartRdata | GitHub | |
| FIA-MS | |||
| 6 mzML files (human plasma spiked with 40 compounds acquired in positive mode on an orbitrap fusion). | plasFIA | BioC | |
| mzML files (Thermo Exactive) from comparison of leaf tissue from 4 B. distachyon ecotypes with Flow-infusion electrospray ionisation-high resolution mass spectrometry (FIE-HRMS). Also includes data sets with 10 technical injections of human urine and another 10 injections from leaf tissue (ecotype ABR1). | metaboData | GitHub | |
| GC-MS | |||
| 52 × 154 peak table. | pcaMethods | [195] | BioC |
| NMR | |||
| 18 × 189 peak table. | MetabolAnalyze | CRAN | |
| 33 × 164 peak table. | MetabolAnalyze | CRAN | |
| ASICSdata: 1D NMR spectra for ASICS. | ASICSdata | [140] | BioC |