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I stumbled over this spectrum and noticed the fragment m/z's compared to the parent-ion-mz (423.5989 and 782.2591 vs 147.0441). If the validator could reveal fragments which are too heavy, than we would at least be aware of that. |
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That spectrum looks like it is only noise (those are the only two peaks).
Note that spectra processed with RMassBank can sometimes contain heavier peaks if they have certain adducts (up to +N2O allowed), so this should be considered in any validation. There are, however, many spectra with bogus heavy peaks that are clearly just noise (where it is clear from mass defect etc, like in this case) and maybe the (sub)formula assignment routine in RMB could be integrated into the validator to help separate the possible goodies from the baddies?
What is going to be the procedure for spectra that the validator identifies as (likely) pure noise, like the example you just raised?
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I have no idea for the proper procedure, especially in this case, because its experimental data, not meta data. I wouldn't touch it. One could flag it or raise an issue with the original contributor, but sometimes this will be complicated. |
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meier-rene commentedFeb 27, 2019
I want collect Ideas for automatic Validation in this Issue.