IJCHem: Attach MS in compounds (mol) and export in msp

Hello all,

I am using IJC to build a small library of compounds. so far i can only attach the structure with the MS in NIST but that cant be exported.

So, I am using IJC, where i draw the structures but can't add MS to them. Do you know a way this is doable?

and in next step, could they be exported as msp file (MS+structre).

If possible with IJC would be great, but if possible with other software I would like to know which one.

Many thanks in advance.

Andreas

Dear Andreas,

currently, IJC is not capable of storing Mass Spec data, but we are developing a prototype solution to handle MS, in partnership with BSSN Software company. We are expecting first versions of the solution to arrive at the last quarter of this year.

We do have a non-public build of the prototype we are working on. If you would be interested, we can arrange an online Go-to-Meeting, where we would demo the capabilities that we currently have. We are also interested in the workflow you would like to use with IJC and MS data, so that we can improve the prototype to be as universal as possible.

If you are interested in the online Go-to-Meeting showcase, we can discuss the details over ijc-support email.

Wishing all the best

David

Hello David,

Thank you for your reply. I contact IJC support.

Let's keep in touch.

Andreas

Dear Andreas,

I also forgot to link you to a recent presentation by BSSN Software CEO about IJC and Mass Spec data handling. I think it might be useful for you too 

https://www.chemaxon.com/app/uploads/2015/03/BSSN_Software_Burkhard_Schaefer.pdf

Wishing all the best

David