wide-range-ir-spectra
Science Score: 57.0%
This score indicates how likely this project is to be science-related based on various indicators:
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✓CITATION.cff file
Found CITATION.cff file -
✓codemeta.json file
Found codemeta.json file -
✓.zenodo.json file
Found .zenodo.json file -
✓DOI references
Found 2 DOI reference(s) in README -
○Academic publication links
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○Academic email domains
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○Institutional organization owner
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○JOSS paper metadata
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○Scientific vocabulary similarity
Low similarity (4.0%) to scientific vocabulary
Repository
Basic Info
- Host: GitHub
- Owner: ewapastorczak
- Language: Jupyter Notebook
- Default Branch: clean
- Size: 4.72 MB
Statistics
- Stars: 2
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Metadata Files
README.md
The goal of this package is to semiautomatically assign IR bands in diarylethene spectra and also to assess how good a DFT functional simulating the spectra is for this purpose. If you wish to use the package with different spectra than provided here, prepare: 1) A file with the experimental spectrum with columns: first, with wavenumbers in cm-1 and the other with peak heights. The spectrum does not need to be normalized. 2) One or more simulated spectra files. The allowed inputs are consistent with GaussView exported widened IR spectra. The HWHM used were 4cm-1, however in general they can take different values.
Structures from the https://doi.org/10.21203/rs.3.rs-994401/v1 are dubbed as follows: 1 - 0018 2 - 0068 3 - 00L3 4 - 0097
Owner
- Name: Ewa Pastorczak
- Login: ewapastorczak
- Kind: user
- Twitter: ewapastorczak
- Repositories: 2
- Profile: https://github.com/ewapastorczak
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Pastorczak
given-names: Ewa
orcid: https://orcid.org/0000-0002-5046-1476
title: "IR theoretical and experimental spectra comparison for diarylethene derivatives"
version: 1.0.2
doi: n/a
date-released: 2022-29-06