Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
awesome-chemical-data
Curated list of known efforts in collecting and/or curating of chemical/materials data
https://github.com/neo-chem/awesome-chemical-data
Last synced: 5 days ago
JSON representation
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Electronic lab notebooks (ELN) / Laboratory infrastructure management systems (LIMS)
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Overviews
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ELNs
- openBIS
- LabTrove
- eLabFTW - commit/elabftw/elabftw?style=social)
- Materials Data Curation System (MDCS) - selected templates. Developed at NIST. [](https://github.com/usnistgov/MDCS) 
- chemotion ELN - commit/ComPlat/chemotion_ELN?style=social) [📄](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5612905/pdf/13321_2017_Article_240.pdf)
- c6h6 - eln-docker?style=social)](https://github.com/cheminfo/roc-eln-docker)  [📄](https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.4669).
- bluesky - commit/bluesky/bluesky?style=social). [📄](https://www.tandfonline.com/doi/full/10.1080/08940886.2019.1608121).
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Repositories
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ELNs
- chemotion repository
- nmrshiftdb2
- Materials Commons - commons/materialscommons.org?style=social)](https://github.com/materials-commons/materialscommons.org).  [📄](https://link.springer.com/article/10.1007%2Fs11837-016-1998-7)
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Schemas/Ontologies
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Generic
- oreChem
- autoprotocol - python?style=social)](https://github.com/autoprotocol/autoprotocol-python) 
- European Materials and Modelling Ontology (EMMO) - repo](https://github.com/emmo-repo/) organisation on GitHub. [](https://github.com/emmo-repo/EMMO) 
- SciData - commit/stuchalk/scidata?style=social)
- BFO - level ontology "designed for use in supporting information retrieval, analysis and integration in scientific and other domains", under development since 2002 (last release 2019). [](https://github.com/BFO-ontology/BFO) 
- Materials Genome Initiative JSON - schema) which aims to extend schema.org for materials science. [](https://github.com/usnistgov/mgi-json-schema) 
- ChemAxiom - Rust.
- Chemical Information Ontology - commit/egonw/semanticchemistry?style=social) [📄](https://doi.org/10.1371/journal.pone.0025513).
- elnItemManifest - 2946-5-52#Sec3). 😴
- Chemical Markup Language (CML) - Rust and Henry Rzepa. [📄](https://dx.doi.org/10.1186/1758-2946-3-44) 😴 ([Last Update: 2013-04-22](https://sourceforge.net/projects/cml/))
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- Chemical Analysis Metadata Platform
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Organic reactions
- Molecular process ontology (MOP)
- RXNO: reaction ontologies - ontologies/rxno?style=social)](https://github.com/rsc-ontologies/rxno) 
- ord-schema - Reaction-Database/ord-schema?style=social)](https://github.com/Open-Reaction-Database/ord-schema) 
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Materials properties
- MatML
- Physical information file (PIF) - commit/CitrineInformatics/pypif?style=social)
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Spectral data
- NMReDATA - commit/NMReDATAInitiative/javatools?style=social)
- JCAMP-DX
- CMLSpect - 04-22](https://sourceforge.net/projects/cml/)).
- nmrML - up language for NMR raw and spectral data. [](https://github.com/nmrML/nmrML)  [📄](https://pubs.acs.org/doi/10.1021/acs.analchem.7b02795).
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Biology
- SD2E/opil - generated experimental requests and lab-automated protocol. [](https://github.com/Open-Reaction-Database/ord-schema) 
- ISA framework - tools/isa-api?style=social)](https://github.com/ISA-tools/isa-api)  [📄](https://www.nature.com/articles/ng.1054)
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Overviews
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Initiatives/Consortia
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Related compilations
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Spectral data
- FAIRsharing.org
- Awesome Materials Informatics - lab/awesome-materials-informatics) focuses more on computational materials science.
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Programming Languages
Categories
Sub Categories
Keywords
obofoundry
3
obo
2
owl
2
computational-materials
1
chemistry
1
awesome-list
1
awesome
1
atomistic-simulations
1
ab-initio
1
reaction-ontology
1
molecular-processes
1
ontology
1
chromatography
1
chemical-methods-ontology
1
provenance
1
material-science
1
angularjs
1
electronic-lab-notebook
1
smart-lab
1
rdm
1
fair-data
1
eln
1
phase-diagrams
1
phase-diagram
1
materials-science
1
materials-platform
1
materials-informatics
1
materials-genome
1
materials-discoveries
1
materials-design
1
materials-data
1
materials
1
data-science
1
crystallography
1
crystal-structure
1
computational-materials-engineering
1