Prioritize fit of one metabolite ( Osprey )

[sdw]

is there a way to prioritize a good fit for Myoinositol and allow worse fits for other metabolites by changing a particular parameter in the job file? A way to force the model to only evaluate the loss function for one metabolite? I know it’s possible to specify which metabolites to include in the model, and also to specify a range of ppm that can be excluded but none of those seem like good options?

Attached is a picture to illustrate the current fit for Ins that looks like it could be better

[admin]

No, not really. We’ve noticed that mI does not get optimally fit quite consistently, but we haven’t been able to pinpoint why. I don’t think that Gly is routinely included in our basis set, for example, but it might also result from small inaccuracies in the published mI spin system on the basis of which the simulations are performed.