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NMR evidence can be used for structure elucidation yes, but it can also be used for quantification (which does not require structure elucidation) and many other things.
So either we need to move that…
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When spectra have relatively low resolution (which the the standard in the processing of spectra (in particular 2d, but also 1D), it is a good idea to interpolate the spectrum near the point of select…
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Hello, I am using WebPlotDigitizer to digitize an infrared (IR) spectroscopy plot.
The wavenumbers are plotted on the x-axis. It first appears to be linear (i.e. the step between 4000 cm-1 and 3000…
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We should have a function that returns the DNPLab version number and the installation path and whatever else is helpful to troubleshoot issues that may arise from using different versions.
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We have many keywords that we would like to merge. For example:
1. Singular vs. plural: microplastic, microplastics
2. One word vs. two words: micro plastics, microplastics
3. Abbreviations: nucl…
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while looking into #1159, I noticed that these three nodes in KG2.3.4 have the name "LAP", but the first item in their `synonym` fields is TGFB_, which seemed slightly odd. then I noticed that if you …
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**The problem:** it is not that I can not define a FrictionlessData package for `wide table` but these are somehow `single use`.
**The question:** is there a way to come up with Frictionless Data …
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The mwe.tex
```latex
% arara: pdflatex
\documentclass{article}
\usepackage{chemmacros}
\chemsetup{
compatibility/compatibility=5.10,
modules={spectroscopy},
}
\begin{document}
The …
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Hello,
I was wondering if there is way of calculating the number of unique hydrogen environments in RDKit (i.e. similar to how NMR spectroscopy does it) .
Thank you in advance.
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To Do:
- [x] Update Publications
- [x] Update News
- [x] Update People
- [x] Update group members, etc.
- [x] Get pictures.
- [x] Use Martin's photo from CQM page.
- [x] Add "Distinguis…