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mdaeron / D47crunch

Python library for processing and standardizing carbonate clumped-isotope analyses, from low-level data out of a dual-inlet mass spectrometer to final, “absolute” Δ47, Δ48, and Δ49 values with fully propagated analytical error estimates.
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∆49 functionality #15

Closed itsMig closed 11 months ago

itsMig commented 1 year ago

Add class D49data(D4xdata) equivalent to the ∆48 adaption. Nominal ∆49 values for equilibrated gases (25C, 1000C) as extracted from Wang et al. (2004).

mdaeron commented 1 year ago

Thanks, @itsMig, that looks good.

Things to do before merge:

Just a comment, to be ignored if you disagree: the Wang et al. predictions for Δ47 are slightly different than those recomputed by Petersen et al. (2019) (see D47crunch.fCO2eqD47_Petersen() vs D47crunch.fCO2eqD47_Wang()). Is there a good reason to prefer Wang here? I think Petersen made some reasonable improvements (e.g., IIRC, using 0 C = 273.15 K rather than 273 K). For consistency, it might be worth it to check if Petersen et al. also recomputed Δ48, Δ49 values, or if it is simple to similarly recompute Δ49. Just my two cents, this is not directly relevant to the PR, I think.

If it's easier, I'll rebuild the docs myself after the merge.

mdaeron commented 1 year ago

@itsMig, do you know how to change target branch to dev? Would you rather like me to include your changes manually into master? If possible, I'd prefer to formally merge your modified PR, just for rightful attribution.

itsMig commented 1 year ago

Hey @mdaeron, sorry for the late reply, I'm on vacation.

Changed the target branch to dev. I'll check if there are also improved ∆48, ∆49 values available when I'm back.