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- Posts: 5
- Joined: Mon Jul 17, 2017 1:54 pm
Sometimes, the software/method parameters identifies a peak as our compound (usually Geosmin) at the right retention time, and yields a ppt result, however, most of the time when we then look at the Similarity Search results in our Library, it doesn't list the correct compound as a result option in the top 25 similarity results.
If the software automatically identifies a peak at the right retention time, should we assume that it is for the correct compound (Geosmin or MIB) even if when we look at the Similarity Search results in our Library it doesn't list the correct compound as an option?
Or if the Library Similarity Search results do not list the correct compound as a result option, should we treat the peak that it did identify and the ppt results that it gave us as if it didn't find a peak and the results should be recorded as not applicable or a 0ppt?
We have the option of manually integrating peaks that are not automatically identified by our software/method parameters, but usually when I do this, and then look at the Similarity Search results, it usually does not list the correct compound as a result option.
So, should I do a manual peak integration if a peak is found at the right retention time, even if it means that when I do a Similarity Search using my Library it does not give me the correct compound as a result option in the top 25 results?
Our software does not give us the ability to increase our Similarity Search result options to more than 25 results.
The representative we "learned" from only gave us like 5-6 days worth of "training", but those 5-6 days were spread out over the span of close to 2 years, and when I email him questions like these, the answers I get are, "use your best judgment."
I want to make sure that I am interpreting the results correctly. If the software/method parameters finds a peak and gives me a ppt result for my target compound because it was found at the right retention time with the correct primary and secondary masses and the right ratio of my reference ions, then why does it not list my target compound as one of the result options on my similarity search?
And if the software/method parameters don't identify a peak because the ratio of the reference ions isn't correct, or the peak is very small or not a sharp peak, but a peak is at the right retention time, should I manually integrate it?
If I do integrate a peak manually, and then do a similarity search, but it doesn't list my target compound as a search result option, should I just act as if it is my compound? Or should I not save the changes I made by manually integrating the peak, and just act as if nothing was found?
Help please.