A few spectra that may need recalibration

[tsufz]

@nalygizakis,
I got the following notice via email. There are some issues with some of your records. Could you check them, please?

The original message:
I noticed yesterday that the masses of a few spectra of flunixin in MassBank differ more than usual from the theoretical masses. I believe that some of the fragment ion formula assignments used for the recalibration were incorrect. For example loss of 33 (H2O and CH3) is assigned as loss of N2H5.

Perhaps these spectra could be recalibrated with the correct formulas: AU115703 to AU115705 and AU114803 to AU114805

Best,
Tobias

[schymane]

The error margins are somewhat large, and for F-containing formulas, multiple formulas are not unexpected during processing with RMassBank - especially with such a large window. This is clearly marked in the annotation. It would help if a lower ppm were used, perhaps. It's not possible to replace formulas easily within RMassBank, hence the number of formulas are displayed along with one selected formula - by default the one with the smallest ppm deviation is chosen.

[nalygizakis]

Hi @tsufz, Hi @schymane

The formula assignments were generated automatically by RMassBank. Is it suggested to change these annotations? Let me know how you feel about it and I will proceed as you suggest.