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XiaoyangSu / AccuCor

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Whem I correct natural abundance, my data include C13 and N15 meantime, #15

Open nyj123 opened 3 years ago

nyj123 commented 3 years ago

for example this is my raw data image

and I have read your paper[Metabolite Spectral Accuracy on Orbitraps] ,but I still may not solve two isotopes meantimes. Isotope: [13C5, 15N2]-glutamine Should I change the correction matrix and purity matrix both,and if I can know the details of labling like the picture following, image do I need to extend the correction matrix? Or just integrate the data to the form like(M+0, M+1,M+2......M+n)?

I sincerely look forward to your reply,Thanks a lot!

XiaoyangSu commented 3 years ago

AccuCor does not support the data with more than one labeled isotope. You need to construct a joint matrix of C and N as the tracer elements and a joint matrix for the isotope purity correction. Depending on the molecular mass of the metabolite and the resolution, the joint matrix might be ill-conditioned. This is why the correction of dual tracer data is tricky.

nyj123 commented 3 years ago

Thanks very much.I will discuss this in our lab.