Is the quantitative accuracy of experimental order parameters same for acyl chains as for glycerol backbone and headgroup (0.02) discussed in NMRlipids I ? #15
This issue was originally opened because the differences between order parameters from deuterium and 13C NMR experiments seem to be larger than 0.02 for some of the carbons in the sn-1 chain in figure 3 A by Ferreira et al. (http://dx.doi.org/10.1039/c2cp42738a).
This was extensively discussed after the presentation by Tiago Ferreira in the first NMRlipids workshop in Berlin on the 16th of May 2019. In the discussion, we concluded that the deuterium results are more accurate for this region due to the spectral overlap in the natural abundance 13C NMR experiments.
I took a more careful look at the differences in the figure 3 A in Ferreira et al. paper using g3data. The difference between 13C NMR and 2H NMR data exceeded 0.02 only for carbon 12, where the difference was 0.03. For other carbons with larger differences (6, 8, 14 and 15), the difference did not exceed 0.02.
Therefore, I have now added the error bars 0.02 to all the carbons, except 12 for which I have put 0.03, see figure: https://github.com/NMRLipids/NmrLipidsCholXray/blob/master/FIGS/OrderParametersCHOL-eps-converted-to.pdf