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Seems the sorting is not working correctly
![2022-03-10 11 12 44](https://user-images.githubusercontent.com/1484241/157640294-36821d02-553a-45c2-ab90-b2d68261ae18.gif)
react-table allows to keep…
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These are currently defined in MathML 4 and ignored in MathML Core.
Script shifts are currently described via complex TeX / OpenType rules in MathML Core, allowing font designers to provide proper …
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It is very helpful to reduce down (from the full unit cell) to what corresponds to the number of distinct chemical shifts in the solid-state NMR spectrum (i.e., the asymmetric unit).
An alternative…
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I have adapted the code so
1. I have a function that builds spin system matrices from shifts, degeneracy and coupling
2. I have modified the output routines so you can plot to a file
3. I have a…
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I propose to develop a tool for the assignment of scalar couplings.
### Why do we need assigned couplings ?
Coupling constants without assignment provide fragments of the coupling network (left …
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Dear professor: Good afternoon. After we use CASCADE to predict chemical shifts for several weeks, I have some questions about the statistical method used for processing data. Could you please help wi…
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Here's an arginine NMR spectrum. It doesn't say what the reference is so I'm assuming it's TMS.
![argininenmrspectrum](https://cloud.githubusercontent.com/assets/7737922/6957527/0986b086-d8b1-11e4-8c…
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As we agreed on having 1 decimal for 13C and 2 decimals for 1H data we should also train SMART with these inputs. For the next SMART training we should therefore re-do the dataset for calculated HSQC …
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Recently, I have seen test data with at least three mandatory elements mising:
_nef_nmr_meta_data.format_version
the 'index' columns on restraints and peaks.
and
save_nef_chemical…
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In our current "Intro to BICePs" slide deck, we show a really simple example of three states, each with an average distance, and a measurement of that distance that reweights the prior. Is there a wa…