Package: InterpretMSSpectrum 1.4.5
InterpretMSSpectrum: Interpreting High Resolution Mass Spectra
High resolution mass spectrometry yields often large data sets of spectra from compounds which are not present in available libraries. These spectra need to be annotated and interpreted. 'InterpretMSSpectrum' provides a set of functions to perform such tasks for Electrospray-Ionization and Atmospheric-Pressure-Chemical-Ionization derived data in positive and negative ionization mode.
Authors:
InterpretMSSpectrum_1.4.5.tar.gz
InterpretMSSpectrum_1.4.5.zip(r-4.5)InterpretMSSpectrum_1.4.5.zip(r-4.4)InterpretMSSpectrum_1.4.5.zip(r-4.3)
InterpretMSSpectrum_1.4.5.tgz(r-4.4-any)InterpretMSSpectrum_1.4.5.tgz(r-4.3-any)
InterpretMSSpectrum_1.4.5.tar.gz(r-4.5-noble)InterpretMSSpectrum_1.4.5.tar.gz(r-4.4-noble)
InterpretMSSpectrum_1.4.5.tgz(r-4.4-emscripten)InterpretMSSpectrum_1.4.5.tgz(r-4.3-emscripten)
InterpretMSSpectrum.pdf |InterpretMSSpectrum.html✨
InterpretMSSpectrum/json (API)
| # Install 'InterpretMSSpectrum' in R: |
| install.packages('InterpretMSSpectrum', repos = c('https://janlisec.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/janlisec/interpretmsspectrum/issues
- Adducts - Default adduct lists used by 'findMAIN'.
- OrbiMS1 - Orbitrap spectra
- apci_spectrum - APCI spectrum
- chemical_elements - List of chemical elements.
- esi_spectrum - ESI spectrum
- neutral_losses_APCI - A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
- neutral_losses_ESI - A data table defining neutral losses in LC-ESI-MS (positive mode).
- param.default - Default parameter list for 'InterpretMSSpectrum'.
Last updated 8 months agofrom:dcf5406643. Checks:OK: 7. Indexed: yes.
| Target | Result | Date |
|---|---|---|
| Doc / Vignettes | OK | Aug 28 2024 |
| R-4.5-win | OK | Aug 28 2024 |
| R-4.5-linux | OK | Aug 28 2024 |
| R-4.4-win | OK | Aug 28 2024 |
| R-4.4-mac | OK | Aug 28 2024 |
| R-4.3-win | OK | Aug 28 2024 |
| R-4.3-mac | OK | Aug 28 2024 |
Exports:CountChemicalElementsfindMAINGenerateMetaboliteSQLiteDBget_exactmassGetGroupFactorIMS_parallelInterpretMSSpectrumInterpretTPmScorePlotSpecReadSpecClipboardsendToMSFwriteMSF
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Default adduct lists used by 'findMAIN'. | Adducts |
| APCI spectrum | apci_spectrum |
| List of chemical elements. | chemical_elements |
| CountChemicalElements. | CountChemicalElements |
| ESI spectrum | esi_spectrum |
| findMAIN. | findMAIN plot.findMAIN print.findMAIN |
| GenerateMetaboliteSQLiteDB. | GenerateMetaboliteSQLiteDB |
| get_exactmass. | get_exactmass |
| GetGroupFactor. | GetGroupFactor |
| IMS_parallel. | IMS_parallel |
| Interpreting High-Res-MS spectra. | InterpretMSSpectrum |
| InterpretTP. | InterpretTP |
| mScore. | mScore |
| A data table defining typical neutral losses in GC-APCI-MS for silylated compounds. | neutral_losses_APCI |
| A data table defining neutral losses in LC-ESI-MS (positive mode). | neutral_losses_ESI |
| Orbitrap spectra | OrbiMS1 |
| Default parameter list for 'InterpretMSSpectrum'. | param.default |
| Plot Mass Spectrum. | PlotSpec |
| ReadSpecClipboard. | ReadSpecClipboard |
| Exporting spectra to MSFinder. | sendToMSF sendToMSF.default sendToMSF.findMAIN |
