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I have noticed that there are no parsers for standard data obtained from excited-state calculations.
Relevant information concerning this topic are all the quantities from:
1. Set of excited states …
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Is there a file format, or convention used for the interpretation of IR spectra. Specialists are welcome to comment?
One method could be to use .sdf files to associate a .mol structure with the data.…
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Article title: "Primeval very low-mass stars and brown dwarfs – III. The halo transitional brown dwarfs"
https://academic.oup.com/mnras/article/479/1/1383/5001885
the supplementary data on the w…
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See here: https://github.com/hgd511/tglfNN_analysis/blob/84adf43a7f8fd9ff8b0d9753b5dde95a26b33234/TGLFNN_IBRANCH0_mode_analysis.py#L19
I get this error:
```File [~/anaconda3/envs/py39/lib/python3…
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- [ ] output dielectric properties not shown - extra tab. see also: https://github.com/mikibonacci/aiidalab-qe-vibroscopy/issues/39
- [x] Raman and IR in the same output, can choose what to plot on …
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- I am an ELN admin
Description
When importing ATR-FTIR (.dx file from Bruker FTIR) spectra into the Analyses tab, the spectra are displayed in transmission.
There may be no evaluation of t…
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Hello
I'm trying to split my IR spectral dataset into training and test sets for classification models.
I have nine IR spectra per patient (9 per sample), and when i use the data sampler widge…
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Hello,
I see that rampy is used to process IR spectra, but I do not know the needs of the geophysicist community : I've developed a high-resolution infrared emission code for gases, called [RADIS…
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A request came in to create a mini-tutorial (perhaps a video) or a picture demonstration on how to differentiate between Cellulose Acetate and Cellulose spectra (IR and Raman).
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Loaded
https://s3.uni-jena.de/nmrxiv/local/archive/f5077a50-513a-4595-9f42-92c5726e62f3/l-Linalool.zip
Initial:
[nmrium-initial.json](https://github.com/NFDI4Chem/nmrium-react-wrapper/files/14053…
CS76 updated
2 months ago