Function reference
-
generateMF()
- Molecular formula generation
-
ipMF()
- Ionisation product molecular formula generation
-
suitableElementRanges()
- Calculate suitable elemental frequency ranges
-
calcAccurateMass()
- Calculate a molecular formula accurate mass
-
elements()
- Elemental information
-
elementFrequencies()
- Extract element frequencies
-
CHOproportion()
- The proportion of C, H and O atoms in molecular formulas
-
elementCountCheck()
- Element count checks
-
elementRatios()
- Calculate element ratios
-
elementRatioCheck()
- Element ratio checks
-
rdbe()
- Calculate the rings plus double bonds equivalent
-
goldenRules()
- Golden rule tests for molecular formulas
-
goldenRulesScore()
- Molecular formula plausibility scores
-
adduct_rules()
adduct_names()
- Adduct formation rules
-
adductTransformMF()
- Molecular formula adduct transformation
-
isotope_rules()
isotope_names()
- Isotopic rules
-
isotopeDistribution()
- Isotopic distribution calculator
-
isotopePossible()
- Molecular formula isotopic possiblity
-
transformation_rules()
transformation_names()
- Transformation rules
-
transformMF()
- Transform a molecular formula
-
transformationPossible()
- Transformation check
-
relationshipCalculator()
- m/z relationship calculation
-
calcMZ()
- Calculate the m/z of a mass
-
calcM()
- Calculate the molecular mass of an m/z
-
ppmError()
- Calculate ppm error
-
ppmRange()
- Calculate a ppm error range