adducts | Adduct formation rules |
adductTransformMF | Molecular formula adduct transformation |
calcAccurateMass | Calculate a molecular formula accurate mass |
calcM | Calculate the molecular mass of an m/z |
calcMZ | Calculate the m/z of a mass |
CHOproportion | The proportion of C, H and O atoms in molecular formulas |
elementCountCheck | Element count checks |
elementFrequencies | Extract element frequencies |
elementRatioCheck | Element ratio checks |
elementRatios | Calculate element ratios |
elements | Elemental information |
generateMF | Molecular formula generation |
goldenRules | Golden rule tests for molecular formulas |
goldenRulesScore | Molecular formula plausibility scores |
ipMF | Ionisation product molecular formula generation |
isotopeDistribution | Isotopic distribution calculator |
isotopePossible | Molecular formula isotopic possiblity |
isotopes | Isotopic rules |
lewis_senior | LEWIS and SENIOR checks |
ppmError | Calculate ppm error |
ppmRange | Calculate a ppm error range |
rdbe | Calculate the rings plus double bonds equivalent |
reexports | Objects exported from other packages |
relationshipCalculator | m/z relationship calculation |
suitableElementRanges | Calculate suitable elemental frequency ranges |
transformationPossible | Transformation check |
transformations | Transformation rules |
transformMF | Transform a molecular formula |
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