Function reference • mzAnnotation

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