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The INVERT potential first published by Cliffe et. al. allows for the combination of PDF with some post-analysis spectroscopy results. In the first paper the technique is used to combine PDF and NMR d…
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Attached is the experimental procedure for the synthesis of compound BBG-2020-6
[BGSTEP1.pdf](https://github.com/TheBreakingGoodProject/Barker-College/files/6380920/BGSTEP1.pdf)
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Add mentioned in several issues (https://github.com/hyperspy/hyperspy/issues/2489 and https://github.com/hyperspy/hyperspy/issues/2426), there are interest in reading SPC file format other than the on…
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For NMR spectra processed with Chemspectra or NMRium users may reference on the internal standard added or a secondary standard such as the residual solvent signal of the solvent applied. For Chemspec…
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We were able to run some low resolution mass spectroscopy analysis today on the two samples provided to us earlier this week, BC-2020-2 and BC-2020-4 (see below).
Using electrospray ionisation…
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Hi Dr. Vosegaard
My name is Lakshmi. I am a graduate student from Prof. Christopher Jaroniec's lab. Attached are the SIMPSON input files, these are sent to us by Prof. Tatyana Polenova. They used i…
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Hi,
I was wondering why OpenVnmrJ compatibility with Console Inova has (?) in front of it. Is it because nobody has tried it yet or it is failing to upgrade?
Any hint would be greatly appreciate…
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Some of our references were explicitly to websites. We need to have those links.
Also, it would be great to have DOI or article links in the bibliography.
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Currently there is no implementation of Fast Walsh–Hadamard transform in SciPy. Although it seems that FWHT is not as general as FFT but it is pretty ubiquitous ,it is there is other maths and science…
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- do we want to duplicate the structure all the time or do we store only a reference
- how do we store the atom(s) reference: indices of a molfile?
- smiles with marked atom(s)