Research Guides: Chemistry: Data

Data Sources

PubChem PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it. PubChem contains small molecules, but also larger molecules such as nucleotides, carbohydrates, lipids, peptides, and chemically-modified macromolecules. We collect information on chemical structures, identifiers, chemical and physical properties, biological activities, patents, health, safety, toxicity data, and many others.
NMRShiftdb nmrshiftdb2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. It features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.
ChEMBL A database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data).

Reaxys Contains information about chemical compounds (including property data) and chemical reactions.
Knovel Library Knovel's material property search engine finds numeric data hidden in handbooks, manuals, and databases. Build a precision query across thousands of materials and substances (metals, polymers, ceramics, chemicals, etc.) and hundreds of properties (physical, thermodynamic, electrical, corrosion, toxicity, etc.) to search.

Data Management Planning (DMP) Tool Web site that helps you create, plan, and share data management plans
re3data The Registry of Research Data Repositories can help you find a place for your data, and find data sets
Open Data Stack Exchange Question and answer site for developers and researchers interested in open data
Figshare Open repository for data outputs that is fully searchable and citable
GitHub Open source community where programmers can share code on a wide variety of topics including machine learning to video game design

The Center for Research Data and Digital Scholarship (CRDDS)
CRDDS is a collaboration between Research Computing and University Libraries, offering a full range of data services and support to the university and community. We are a collaborative team of data and information professionals, scholars, and educators with expertise in data-intensive scholarship and teaching. Our goal is to serve as a interdisciplinary hub and resource on campus that empowers everyone as they navigate the Research Lifecycle, through workshops and seminars, certificate programs, and collaborative opportunities.

Laboratory for Interdisciplinary Statistical Analysis
LISA statistical collaborators can help design experiments, studies, and surveys; collect, analyze, and plot data; run statistical software; interpret results; and develop strategies to communicate statistical concepts and results to non-statisticians.