User fec9e52845

23-04-2014 06:30:25

Hi,

We have using the .NET API Application. Using the ElementalAnalyser to calculate the MW based on MF,

When Try Use this formula C26H22O4-. K+ Then Throwing the Error.Seems like “O4- or K+” Formula is not accepting

Please find sample code below.

**ElementalAnalyser ws = new ElementalAnalyser();**

ws.setMolecule("C26H22O4-. K+");

**double Mass1 = ws.mass();**

Please provide the solution for this or any other approach is available

Regards

Siva

ChemAxon d26931946c

06-05-2014 08:19:40

Hi Siva,

Setting charged molecules into ElementalAnalyser as a formula is not supported at the moment.

We will consider adding this functionality in the future.

However I feel that expanding the formula this way would result ambiguous way of handling formulas

"C26H22O4-" have one or four negative charges?

"Ca2+" would mean two Calcium atoms with one charge or one Calcium ion with two charges?

How would you make a a formula with charge on it clear?

Regards,

Peter

User fec9e52845

07-05-2014 07:06:40

Hi,

This is critical issue for us.This is the correct formula (C26H22FIN5O4-. K+).

Let me know once fixed this issue.

Regards

Siva

ChemAxon d26931946c

07-05-2014 07:10:49

Hi Siva,

how do you define the correctness of a formula?

I think 'C26H22FIN5O4-. K+' is not correct, because it is ambiguous. It is not clear whether the compound is neutral or it has 3- overall charge. Please answer my questions above.

If you work with only neutral structures you may simply remove all the '-' and '+' sings from the string and the ElementalAnalyser will give you a correct MW.

Regards,

Peter

User fec9e52845

07-05-2014 07:20:32

Hi,

I am not a Chemistry guy. Basically Technically .net guy. If any of the Formula contains the (+) or (-). the ElementalAnalyser is throwing the Error

Our apllication need to support for this (Setting charged molecules into Setting charged molecules into ElementalAnalyser)

Let me know once fixed this issue.

Regards

Siva