Introduction | Decomposing isotope patterns | Chemical background | Identification schema | Working with molecules and isotope peaklists | Functions decomposeMass and decomposeIsotopes | Interaction with other BioConductor packages | Acknowledgments | References
Package: Rdisop 1.73.0
Steffen Neumann
Rdisop: Decomposition of Isotopic Patterns
In high resolution mass spectrometry (HR-MS), the measured masses can be decomposed into potential element combinations (chemical sum formulas). Where additional mass/intensity information of respective isotopic peaks is available, decomposition can take this information into account to better rank the potential candidate sum formulas. To compare measured mass/intensity information with the theoretical distribution of candidate sum formulas, the latter needs to be calculated. This package implements fast algorithms to address both tasks, the calculation of isotopic distributions for arbitrary sum formulas (assuming a HR-MS resolution of roughly 30,000), and the ranked list of sum formulas fitting an observed peak or isotopic peak set.
Authors:
Rdisop_1.73.0.tar.gz
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manual.pdf |manual.html✨
DESCRIPTION
card.svg |card.png
Rdisop/json (API)
| # Install 'Rdisop' in R: |
| install.packages('Rdisop', repos = c('https://bioc.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/sneumann/rdisop/issues
Datasets:
- isotopes - Isotope information.
- mono_masses - Monoisotopic mass information..
On BioConductor:Rdisop-1.73.0(bioc 3.24)Rdisop-1.72.0(bioc 3.23)
immunooncologymassspectrometrymetabolomicsmass-spectrometrycpp
Last updated from:7dc52a1ebd. Checks:1 WARNING, 11 NOTE, 2 OK. Indexed: yes.
| Target | Result | Time | Files | Syslog |
|---|---|---|---|---|
| bioc-checks | WARNING | 188 | ||
| linux-devel-arm64 | NOTE | 174 | ||
| linux-devel-x86_64 | NOTE | 193 | ||
| source / vignettes | OK | 216 | ||
| linux-release-arm64 | NOTE | 193 | ||
| linux-release-x86_64 | NOTE | 177 | ||
| macos-release-arm64 | NOTE | 133 | ||
| macos-release-x86_64 | NOTE | 254 | ||
| macos-oldrel-arm64 | NOTE | 145 | ||
| macos-oldrel-x86_64 | NOTE | 269 | ||
| windows-devel | NOTE | 128 | ||
| windows-release | NOTE | 199 | ||
| windows-oldrel | NOTE | 178 | ||
| wasm-release | OK | 140 |
Exports:.getElementaddMoleculesdecomposeIsotopesdecomposeMassgetFormulagetIsotopegetMassgetMoleculegetMonoisotopicgetScoregetValidinitializeChargesinitializeCHNOPSinitializeCHNOPSMgKCaFeinitializeCHNOPSNaKinitializeElementsinitializePSEisotopeScoresubMolecules
Dependencies:Rcpp
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Add/subtract sum formulas | addMolecules subMolecules |
| Mass Decomposition of Isotope Patterns | decomposeIsotopes decomposeMass isotopeScore |
| Calculate mass and isotope information for a molecule given as sum formula | getFormula getIsotope getMass getMolecule getMonoisotopic getScore getValid |
| Initialize (a subset of) elements of the periodic system of elements (PSE) | .getElement initializeCharges initializeCHNOPS initializeCHNOPSMgKCaFe initializeCHNOPSNaK initializeElements initializePSE |
| isotope information. | isotopes |
| Monoisotopic mass information.. | mono_masses |
