Chromatography Forum

Hi All,
I have created a user mass spectra library within Chemstation. Is there a way of getting the mass spectra back out of it to print?
i.e. so I can look for its single ions in a sample chromatogram ?
Thanks for any help in advance.
WK

Use parametric retrieval, search for that compound using a name fragment (for example: dodecanoic"). Then you can open that up and print, can even use add that same mass spectrum to a different user-created library, or add a mass spectrum from a purchased library using the software. I've done that using the Command Line and the getmsref command, might be easier on the newer Chemstation software.

Once you know what ions would be present, you can go back to your sample TIC and use Extract Ions to search for the analytes of interest.

Thanks for the advice CPG. That's exactly what I am looking to do. When I was adding components to this user library I created a MS access database with info such as RT,RI,MW,CAS etc. I should have at least noted the best 3 fragments to add this at the time. Hindsight.......!

Hi WK,

You can also use Lib2NIST http://chemdata.nist.gov/mass-spc/ms-se ... _tool.html
to convert to NIST Library format,

Then for a GUI use the NIST MS Search http://chemdata.nist.gov/dokuwiki/doku. ... #nist_demo
you can see each spectra entered, either via the ''Names'' Sheet, or the "Other Search" by ID Number

regards
Alex