Package: enviPat 2.7
enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry
Fast and very memory-efficient calculation of isotope patterns, subsequent convolution to theoretical envelopes (profiles) plus valley detection and centroidization or intensoid calculation. Batch processing, resolution interpolation, wrapper, adduct calculations and molecular formula parsing. Loos, M., Gerber, C., Corona, F., Hollender, J., Singer, H. (2015) <doi:10.1021/acs.analchem.5b00941>.
Authors:
enviPat_2.7.tar.gz
enviPat_2.7.zip(r-4.5)enviPat_2.7.zip(r-4.4)enviPat_2.7.zip(r-4.3)
enviPat_2.7.tgz(r-4.4-x86_64)enviPat_2.7.tgz(r-4.4-arm64)enviPat_2.7.tgz(r-4.3-x86_64)enviPat_2.7.tgz(r-4.3-arm64)
enviPat_2.7.tar.gz(r-4.5-noble)enviPat_2.7.tar.gz(r-4.4-noble)
enviPat_2.7.tgz(r-4.4-emscripten)enviPat_2.7.tgz(r-4.3-emscripten)
enviPat.pdf |enviPat.html✨
enviPat/json (API)
NEWS
| # Install 'enviPat' in R: |
| install.packages('enviPat', repos = c('https://blosloos.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/blosloos/envipat/issues
- adducts - Adduct list
- chemforms - Set of exemplary chemical formulas for small molecules.
- isotopes - Stable isotopes
- resolution_list - Resolutions (R) list for mass spectrometers
Last updated 4 months agofrom:0c3b457818. Checks:OK: 1 WARNING: 8. Indexed: yes.
| Target | Result | Date |
|---|---|---|
| Doc / Vignettes | OK | Nov 03 2024 |
| R-4.5-win-x86_64 | WARNING | Nov 03 2024 |
| R-4.5-linux-x86_64 | WARNING | Nov 03 2024 |
| R-4.4-win-x86_64 | WARNING | Nov 03 2024 |
| R-4.4-mac-x86_64 | WARNING | Nov 03 2024 |
| R-4.4-mac-aarch64 | WARNING | Nov 03 2024 |
| R-4.3-win-x86_64 | WARNING | Nov 03 2024 |
| R-4.3-mac-x86_64 | WARNING | Nov 03 2024 |
| R-4.3-mac-aarch64 | WARNING | Nov 03 2024 |
Exports:check_chemformcheck_dedcheck_severalenvelopegetRisopatternisowrapmergeformmultiformsubformvdetect
Dependencies:
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Calculation of isotope patterns, stick profiles (envelopes) and centroids/intensoids for mass spectrometry. | enviPat-package enviPat |
| Adduct list | adducts |
| Check chemical formulas | check_chemform |
| Check if a chemical formula is subset in another one | check_ded |
| Check for overlapping molecules. | check_several |
| Set of exemplary chemical formulas for small molecules. | chemforms |
| Isotope pattern envelope calculation | envelope |
| Interpolation of MS measurement resolution | getR |
| Isotope pattern calculation | isopattern |
| Stable isotopes | isotopes |
| Combined (batch) calculation of isotope pattern, envelope and centroids/intensoids/valleys on interpolated resolutions. | isowrap |
| Combine chemical formulas | mergeform |
| Multiply a chemical formula | multiform |
| Resolutions (R) list for mass spectrometers | resolution_list |
| Subtract one chemical formula from another | subform |
| Valley detection and centroidization | vdetect |
