Print Page - Features with different matched compounds

Title: Features with different matched compounds - what will be the final hit?
Post by: FalcoB on February 22, 2022, 04:59:24 AM

Hi,

I have a question regarding MS2 spectral matching in MS-Dial.

Sometimes, you will have different matched compounds for one and the same feature. Let´s say, when you go back to the chromatographic peak lists you have
4 x matches of compound I (total scores: 90, 86, 86, 80) in samples 1-4,
2 x matches of compound II (Scores: 62, 68) in samples 8 & 11 and
1 x match of compound III (Score: 92) in sample 5.

Which of those matches would then be reported in the aligned output (feature list)? From my feeling, I would suggest compound III, as it shows the highest total score overall. Otherwise, it could be compound II, because it was matched more frequently than compound III.
So my major question is, what decision criteria does the software use in such a case?

Thanks in advance.

Best regards,
FalcoB

Title: Re: Features with different matched compounds - what will be the final hit?
Post by: QizhiSu on February 22, 2022, 05:38:58 AM

Hi FalcoB,
In my understanding, it takes the highest match.

All the best,
QizhiSu

Title: Re: Features with different matched compounds - what will be the final hit?
Post by: FalcoB on March 07, 2022, 05:55:40 AM

Hi QizhiSu,

thanks for responding. I have the same feeling.

Best regards
FalcoB

Title: Re: Features with different matched compounds - what will be the final hit?
Post by: FalcoB on March 15, 2022, 07:28:26 AM

In that context, one additonal question came to my mind.

Is one single MSMS match across all samples sufficient to get a final identification result for a specfitic feature or do you need several matches (how much)?

Thanks,
FalcoB

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Software => MS-DIAL => Topic started by: FalcoB on February 22, 2022, 04:59:24 AM