Bug (?) in assign v. 3.1 Assignment Inspector


I think I have run into another bug in v. 3.1 of assign. This one is a weird one and not consistent. In the Assignment Inspector for some sites the displayed position of the peak is not the actual position but rather some other value (average over all sites?). When a specific peak is selected in the Assignment Inspector, you can see the correct position in the Peak Assigner but not in the Assignment Inspector. This bug is inconsistent because for most sites the displayed position is correct; it is only some sites that display this behaviour (edit: it seems to be a problem only for nitrogens).
Here is an example with the value in the Assign. Insp. on the left and value in the Peak Assigner on the right.


Hi Józef,

looks like a rounding thing to me. Not quite sure why, but for some reason the peak positions in the Assignment Inspector are not showing the 3 decimal places. 15N seems to be being rounded to the nearest whole number, 13C to one decimal place and 1H to two decimal places. Will make sure we correct that.


Thank you, Vicky. Later last night, I came to the same conclusion that it is actually rounding so it is good to hear that you think that this is what is going on. Is it possibly linked to assignment tolerance, e.g. if you have assignment toilerance of, let’s say, 0.5 then it rounds up or down because certain differences are not considered significant? If that is a feature I would still would prefer if at least one decimal place was displayed - it is just makes it easier to spot mistakes when working with many spectra.

No, I don’t think it is linked to tolerances etc. I think it is more likely a hangover from a previous era. Peak lists used to be like this ages ago and we changed it. So I’m not quite sure whether these didn’t get changed at the same time or whether in the 3.1 code reshuffle some old code made its way back in…

Sorry not to have posted sooner, but this should be fixed in the Updates by now.

Great. Thank you.