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/MOLWGT


Key line:
 
/MOLWGT,1,0 (A7,1X,I4,1X,I4)
Data line:
 
MolWgt (1X,I4)
Default: MolWgt = 0

The parameter MolWgt defines the nominal molecular mass of a substance. This parameter should be stored in any case, even if the molecular formula and/or the structural formula is also stored. A redundancy of these parameters can be used to check for correctness of the data. This strategy has been proven to be useful especially with substances containing uncommon isotopes.

Hint: The parameter MolWgt always should define the actual molecular weight, that means that isotopic labeled substances differ in the parameter MolWgt from their isomers using the most abundant isotopes (example: the parameter MolWgt should be equal to 20 for D2O).


Last Update: 2012-Oct-20