Various tools allowing to manipulate molecular formula and analyse mass spectra.
The library is published as a full package on npm as mass-tools.
It is also published for the browser on the CDN https://www.lactame.com.
The library contains the following tools:
- EMDB: database of molecular formula
- Groups: List of groups understood by the package
- Elements: Periodic table elements with associated mw and atomic mass
- IsotopicDistribution: Package to create isotopic distribution
- MF: Parse and format molecular formula
- Peptide: Parse peptide sequences
- Nucleotide: Parse nucleic sequences
- Spectrum: Deal with mass spectrum
- getPeaks: Filter array of peaks
- getBestPeaks: Get the best peaks of an array of peaks
- generateMFs: Generate all possible molecular formula
- Report: Generate fragmentation reports
- atomSorter: Sort symbol of atoms
- mfFromEA: Determine molecular formula from elemental analysis
This package should not be installed as we provide many specific packages with the different tools.
- EMDB:
npm i emdb - Elements / Groups:
npm i chemical-groups - IsotopicDistribution:
npm i isotopic-distribution - MF:
npm i mf-parser - Peptide:
npm i peptide - Nucleotide:
npm i nucleotide - Spectrum:
npm i ms-spectrum - generateMFs:
npm i mf-generator - Report:
npm i ms-report - atomSorter:
npm i atom-sorter
npm install <dependency> -w <package>