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cheminfo / isotherm-analysis

JS tools to convert isotherms to jcamp and to analyze them
https://cheminfo.github.io/isotherm-analysis/
MIT License
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NIST-DB parser #42

Open kjappelbaum opened 3 years ago

kjappelbaum commented 3 years ago

examples can be found here https://adsorption.nist.gov/isodb/index.php#home. One issue is that they use inchiKey for the adsorptive. But we can use the pubchem library to retrieve the molecular formula.