Elemental Analysis

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You can find detailed description of these functions here.

 

AtomCount

Returns the number of atoms in the molecule including hydrogens. The number of atoms having different type can be counted as well, if the atomic number of atom is specified.

 

DotDisconnectedFormula

Returns the chemical formula of the molecule(s) separating fragment formulas by dots (e.g. salts, counterions, solvent molecules etc. are present).

 

DotDisconnectedIsotopeFormula

Returns the chemical formula of the molecule separating fragment formulas by dots and listing isotopes separately.

 

ExactMass

Returns the monoisotopic mass calculated from the weights of the most abundant natural isotopes of the elements.

 

IsotopeFormula

Returns the chemical formula of the molecule listing isotopes separately according to the Hill system.

 

Mass

Returns the average molecular mass calculated from the standard atomic weights.

 

MolFormula

Returns the chemical formula of the molecule according to the Hill system: the number of carbon atoms is indicated first, the number of hydrogen atoms next (including deuterium and tritium when using D and T symbols), and then the number of all other chemical elements subsequently, in alphabetical order. When the formula contains no carbon, all the elements, including hydrogen, are listed alphabetically. Formulas for polymers can also be calculated with these function.


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