Hello,
I am dealing with full scan TIC data from a GC-MS Agilent 8890 with 7000D triple quadrupole mass spectrometer with MassHunter software (version 10). I am new to this Unknowns Analysis software and although its working great I have a question. The unknowns method is setup to search a custom library created with in house spectra and retention time data using the Library Editor software followed by NIST library. However I am dealing with complex chromatograms and don't have references for all compounds. So sometimes I run into a situation where the NIST library is making an obvious mistake. Lets say I am inspecting a component with a hit from the NIST library but I suspect the first hit is wrong. When I look at the other hits I may come across one that I think is more likely the right compound (or similar or just something I want to remember). So I select that hit at the best hit. When analyzing subsequent samples I would like to have the software automatically select my 'best hit' and not the NIST's original best hit. Obviously I can write it down somewhere else. But I am wondering what strategies I can take with the software to avoid always having to correct these situations.
Should I use the spectra from the sample to create a library of tentative hits like the ones I described? Or is there a way to export the unknowns analysis results and create a method that prioritizes the compounds described in the method? Thanks for any pointers.
