Monoisotopic calculation on largest fragment only

Hi.


I'm trying to calculate the monoisotopic value of the largest fragment only, (ie 1 main molecule and 1 or more smaller).


The function I'm using is the jc_evaluateb(cd_structure,'exactMass'), but that returns the sum of all the monoisotopic values.





How do I only get the largest one ?





Regards,


Mikael

Hi Mikael,





I suggest using the Standardizer to get the largest fragment. If "largest fragment" means largest by atom count:

Code:

select jc_evaluate(jcf_standardize(cd_structure, 'config:keepone'), 'exactMass()') from dual

or if you measure fragment by molecule mass:

Code:

select jc_evaluate(jcf_standardize(cd_structure, 'config:keepone:mass'), 'exactMass()') from dual

Regards,


Peter