Skip to contents

Molecular formulas and golden rules

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
lewis() senior()
LEWIS and SENIOR checks
rdbe()
Calculate the rings plus double bonds equivalent
goldenRules()
Golden rule tests for molecular formulas
goldenRulesScore()
Molecular formula plausibility scores

Adducts

adduct_rules() adduct_names()
Adduct formation rules
adductTransformMF()
Molecular formula adduct transformation

Isotopes

isotope_rules() isotope_names()
Isotopic rules
isotopeDistribution()
Isotopic distribution calculator
isotopePossible()
Molecular formula isotopic possiblity

Transformations

transformation_rules() transformation_names()
Transformation rules
transformMF()
Transform a molecular formula
transformationPossible()
Transformation check

Other

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