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Isotopic abundance on LC/MS
Posted: Tue Oct 11, 2005 9:47 am
by Provetech
Hi, i'm looking for a freeware for a predicitve isotopic abundance calculation of LC/MS ESI signals: i.e a C20H12N3 molécule givex %for M+1(C13+N15), y% for M+2 etc...
Thanks
Posted: Tue Oct 11, 2005 10:07 am
by Kostas Petritis
One of my co-workers had developed a predictive isotopic abundance calculator when he was in grad school which you might download for free:
http://jjorg.chem.unc.edu/personal/monroe/#mwt
Posted: Tue Oct 11, 2005 11:24 am
by Provetech
Thank you very much, i'm going to download it !
Posted: Tue Oct 11, 2005 11:51 am
by Kostas Petritis
You are wellcome
We have an improved version of the software, that we might release sometime later this year in our website (that was the plan if I remember well)...
Posted: Tue Oct 11, 2005 2:58 pm
by Ary
As an alternative you could try the isopro freeware available at
http://members.aol.com/msmssoft/
One minor word of warning most software packages work on empirical data. REAL LC-MS data can vary from this.
Posted: Tue Oct 11, 2005 11:52 pm
by james little
might try
http://www.wsearch.com.au/
installs program in C:\Program Files\WsearchSoftware\Mwt folder
http://www.simtel.net/product.php?id=25159
Posted: Wed Oct 26, 2005 12:12 pm
by ikrebs
you may want to download my chemtools from
http://www.simtel.net/product.php?id=25159
for calculationg isotopic patterns or calculating possible formulae for a given m/z value