michalsta/opentims

XIC

im281 opened this issue · 4 comments

im281 commented

Great utilities! Is there a function to generate extracted ion chromatograms (XIC) from a given mass and ppm tolerance?

MatteoLacki commented

That's on the to-do list on TimsPy: just working on it. Stay tuned.

jsundaram-seer-bio commented

Looking forward to seeing this supported functionality!

MatteoLacki commented

Hi,

Could you precise the input and output of the requested procedure?
What can be easily done is to set up some intervals in m/z and simply sum intensities of peaks falling in that intervals per one retention time moment [i.e. on per frame basis].
In that scenario, you would supply me with left and right borders for some mass to charge ratios, and I would sum intensities in MS1 frames (or MS2, what you want?) within each frame.
The output could look like a matrix with columns corresponding to different intervals and rows to different frames.
Is that what you want?

baderd commented

I am interested in a very similar question:

I would like to query by a MS1 mz range and by an ion mobility range. Then plot remaining all MS2 spectra.

How can this be achieved?

Thanks for your help!

I also placed it here: MatteoLacki/timsr#2