INADEQUATE spectrum

[Xiao]

Hello Vicky,

Recently I’m dealing with INADEQUATE spectra and have a small request and some questions:

After selecting the DQ/SQ in the Property/Dimensions, the mouse cursors can navigate to the paired peaks and displays the SQ/DQ values. Is it possible to also display the calculated ω2-ω1 values along with DQ values, like that the INADEQUATE mode in Topspin, so that I can directly tell the SQ chemical shifts of the pair without calculating them one by one myself? (I didn’t find the INADEQUATE spectrum type option in the property so not sure if this function is implemented already). Here are the screenshots to illustrate what I’m trying show:

CCPN:

Topspin:

Another question is, I suspect there are some spectrum fold in the INADEQUATE, and it is quite hard to distinguish and back calculate the folded part. Is there a way to “unfold” the spectrum (simply mirror and duplicate half with respect to certain plane/border-line) so it is easier to check those peaks and peak position with the INADEQUATE axes and chemical shift values?

Thank you in advance,

Xiao

[VickyH]

Hi Xiao,

on the mouse position: I like that idea. I’ll make sure we implement it.

On folding: If you go to Spectrum Properties (double-click in the sidebar), then the Dimensions tab will allow you to “unfold” a spectrum:

Note that the peaks are shown slightly opaque when they folded/aliased. You can set various options for them in the Spectrum Display Settings:

If you want to change the aliasing of a peak (i.e. move it from one “folded” region of the spectrum to another, then select it, right-click and go to Set Aliasing…

Vicky

[Xiao]

Thanks! I will tried it out.

On top of the mouse cursor implementation: it would be also great to add an toggle option for the INADEQUATE type, so that when peak picking (MM) the first peak, the corresponding paired peak is also picked and marked (since the crosshairs for both positions are there already, I think this shouldn’t be too complicated?).

I will be looking forward to the next update!

[Xiao]

Hi Vicky,

I changed the Aliasing limits to unfold the spectrum, but it only shifts the duplicated spectrum instead of mirroring the duplicated spectrum:

Is there a way to unfold it by mirroring with respect to the spectrum border? See this figure ((b) to (a)) in Cavanagh’s book:

[VickyH]

Sorry - missed this one due to the Easter break.

I thought you could switch between mirrored or circular aliasing when setting the aliasing in Spectrum Properties, but I see that the tick box has been greyed out:

I’ll check what is going on here and get back to you.

Vicky

[varioustoxins]

I think we only have folding not mirroring implemented, I will check…