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FindFormulaExactMass


Unit:SDL_cform
Class:TMolForm
Declaration:function FindFormulaExactMass (CheckPlausibility: boolean): boolean;

The method FindFormulaExactMass finds all molecular formulas which correspond to a given range of molecular masses and which falls within a predefined range of molecular composition. The range of masses is specified by the method InitFindFormula which has to be called once prior to FindFormulaExactMass. The allowed molecular composition again has to be defined with the call of InitFindFormula. If the parameter CheckPlausibility is set TRUE, the molecular formulas are checked for chemical plausibility and returned only if this plausibility check succeeds. The method FindFormulaExactMass returns a TRUE value as long as a formula has been found within the given restrictions. The formula is immediately displayed and is accessible via the properties AtCnt, AtNum, AtWgt, and NumAtoms.

In calculating the molecular mass FindFormulaExactMass uses the exact atomic masses of the isotopes to be searched for. Please note that currently only the most abundant isotopes are used. This will be changed in an upcoming release.

Example: This method is used in the following example program (see http://www.lohninger.com/examples.html for downloading the code): molform



Last Update: 2012-Oct-20