compound mixture and calculation

Hi,

I want to draw structures with a mixture of components: one principal molecule, one couterion, and 1.2 H2O for example - these values are taken from the elemental analysis data.

I did not find a way to achieve that, so that I can put in a fractional amount of one component  so that the calculated elemental analysis is correct - a follow up is I want to include it in a database with this information...

Thank you

Nicolas

Hi Nicolas,

When you draw a mixture you can add the amount information as an attached data to the component S-group. This information will be stored if you save it in a database but our elemental analysis does not take it into consideration. Please, find attached an example in MRV format and the image of the same example.

Regards,

Zsuzsa

Dear Zsuzsa,

the point is, we need that the fractional amounts of the solvent(s) (or other components) be included into calculations of elemental analysis and formula weight. Please look how ChemDraw (correctly) treats these data:

 

Regards,

 

Anton

Dear Anton,

thank you for pointing out this deficiency of our elemental analysis calculations. We have recorded this issue as a feature request and we will notify you in this forum topic as soon as we have managed to implement it.

Best regards,

Zsuzsa