Working with Research Data
Assistance with Statistics & Informatics at OU
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- Data Analytics and Visualization
Science Librarian Claire Curry has created the Data Analytics and Visualization research guide to connect OU library users to local services, data sources, analysis tools, and sources of literature on experimental design, software, and evidence synthesis across many disciplines. - Data Services @ OU LibrariesDigital Scholarship and Data Services is a unit that supports OU community members with their data needs. Consult with specialists and graduate assistants who are familiar with working with data, including management, analysis and visualization. With the ability to ask questions and receive guidance, Data Services: Research Data is the focal point to help faculty, researchers, and students work with their data.
- OU Supercomputing Center for Education and ResearchThe OU Supercomputing Center for Education & Research, a division of OU Information Technology, helps undergraduates, grad students, faculty and staff to learn and use advanced computing in their science and engineering research and education.
- Excel for ChemistsThis E-book contains illustrations and examples of chemical applications, useful How to boxes outlining how to accomplish complex tasks in Excel, and step-by-step instructions for programming Excel to automate repetitive data-processing tasks. In addition, tips are provided to speed, simplify, and improve your use of Excel.
Chemistry Datasets
Publicly available chemical structure and related data available for bulk download.
- PubChem
FTP site for downloading PubChem Substance, Compound, and BioAssay Data. There are over 230 million substance, 90 million compound, and 1 million BioAssay records. Data is available in SDF and XML format. Download via FTP (Services > Download Facility > Bulk Data Download.
- ChEMBL
FTP site is available for downloading ChEMBL data focused on small molecules and related bioactivity data. There are over 2 million compound records, 1 million assays, and 11,000 targets. Data is available as SDF, Oracle, and SQL.
- ChEBI
ChEBI is a dictionary of small chemical compound molecular entities. SDF and ontology files are available for download.
- DrugBank
DrugBank database combines chemical drug data with target data. About 10,000 entries are included and information can be downloaded as XML and SDF via their download page.
- GDB Databases
Largest collection of virtual molecules. Available for download via FTP as SMILES format.
- nmrshiftdb2
nmtshiftdb2 is a database for organic structures and NMR spectra. Data is available as SDF and CML. There are over 40,000 structures and 50,000 spectra.
- EPA CompTox
A collection of over 700,000 chemical substances and environmental chemical data. Available for download as text, and SDF.
- ZINC 15 Database
ZINC15 is a free database of commercially available compounds. Over 100 million compounds can be downloaded as XML, CSV, SDF, JSON, and other formats.
- NIST Data Gateway
Use the NIST Data Gateway to search a wide variety of technical data including chemical and physical properties.
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Comprehensive Chemometrics
Provides a summary of the present state of chemical and biochemical data analysis and manipulation. This reference work covers all major areas ranging from statistics to data acquisition, analysis, and applications.
Spectra & Crystallography
- NMRS.ioDynamic chemical shift tables for common NMR impurities. Website created by OU graduate student, Christopher Varjas. Data comes in part from Fulmer, et al. Organometallics. DOI: 10.1021/om100106e
- Spectral Database for Organic Compounds - SDBSSDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.
- Open Spectral Database (Beta)A place where scientists can share spectral data and export it in a number of formats in order to do open science.
- Wiley KnowItAll"As a trusted academic partner, Wiley offers KnowItAll Campus-Wide Solutions — a comprehensive solution that is sure to make a significant impact throughout your scientific curricula and research programs. Gain access to all the software tools you need for spectral analysis , chemical structure drawing, publishing, and more! Hundreds of spectral libraries, with over 2 million quality spectra including IR, Raman, MS, NMR, and UV-Vis. You can even directly import and search your spectra from multiple instruments against the reference libraries using our vendor-neutral platform."
- Crystallography Open DatabaseCrystal structures of over 120,000 organic, inorganic, metal-organic compounds and minerals. Records have citations to the primary literature.
- Crystallographic Information ResourcesLeslie Glasser. "Crystallographic Information Resources" Journal of Chemical Education 2016 93 (3), 542-549. DOI: 10.1021/acs.jchemed.5b00253
International Tables for CrystallographyISBN: 9780470685754Publication Date: updated through current yearInternational Tables for Crystallography is the definitive resource and reference work for crystallography and structural science. This series, first established in 1935, has grown over the decades to become the definitive reference work for crystallography and structural science.
- Biological Magnetic Resonance Data Bank"A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules"
- National Genomics Data Center – Database Commons"Database Commons is a curated catalog of worldwide biological databases, with the aim to provide a full landscape of biological databases throughout the world and enable easy retrieval and access to a specific collection of databases of interest."
Aldrich Library of 13C and 1H FT-NMR Spectra by Call Number: QC 462.85 .A44 1993ISBN: 9780941633345Publication Date: 1993-01-22This three volume set of 12,000 high-resolution 75MHz 13C and 300MHz 1H FT-NMR spectra is arranged according to functionality. The Library contains CNMR and HNMR spectra of 11,828 organic compounds as well as information about their physico-chemical properties.
Applied NMR Spectroscopy for Chemists and Life Scientists by Call Number: QD 96 .N8 Z47 2014ISBN: 3527327754Publication Date: 2014-01-13From complex structure elucidation to biomolecular interactions - this applicationoriented textbook covers both theory and practice of modern NMR applications.
Introduction to Spectroscopy by Call Number: QD 272 .S6 P38 2015 TEXTBOOKSISBN: 9781285460123Publication Date: 2014-01-01Gain an understanding of the latest advances in spectroscopy with INTRODUCTION TO SPECTROSCOPY.This proven book provides a systematic introduction to spectra and basic theoretical concepts in spectroscopic methods and includes up-to-date spectra; a modern presentation of one-dimensional nuclear magnetic resonance (NMR) spectroscopy; an introduction to biological molecules in mass spectrometry; and coverage of modern techniques alongside DEPT, COSY, and HECTOR.
The Aldrich Library of FT-IR Spectra by Call Number: QD 96 .I5 P66 1997ISBN: 9780941633390Publication Date: 1997-01-30This three volume set includes over 18,000 spectra categorized by chemical functionality and arranged in order of increasing structural complexity. All spectra were run in the Aldrich quality control laboratories and confirmed by other spectroscopic and chromatographic analyses. The library includes extensive cross-references by chemical name, molecular formula, CAS number, and Aldrich catalog number.
Introduction to Experimental Infrared Spectroscopy by Call Number: QD96.I5 S4513 2015ISBN: 9780470665671Publication Date: 2014-11-17Infrared spectroscopy is generally understood to mean the science of spectra relating to infrared radiation, namely electromagnetic waves, in the wavelength region occurring intermediately between visible light and microwaves. Measurements of infrared spectra have been providing useful information, for a variety of scientific research and industrial studies, for over half a century; this is set to continue in the foreseeable future.
Practical Raman Spectroscopy by
This text offers an open-learning approach to Raman spectroscopy providing detail on instrumentation, applications and discussions questions throughout the book. It provides a valuable guide to assist with teaching Raman spectroscopy which is gaining attention in (analytical) chemistry, and as a consequence, teaching programs have followed. Today, education in Raman spectroscopy is often limited to theoretical aspects (e.g. selection rules), but practical aspects are usually disregarded. With these course notes, the author hopes to fill this gap and include information about Raman instrumentation and how it is interpreted. Provides a user-friendly text that tackles the theoretical background, and offers everyday tips for common practice Raman instrumentation and practical aspects, which are sometimes overlooked, are covered Appropriate for students, and includes summaries, text boxes, illustrating the ideas with examples from research literature or providing background information or links with other courses Written with an open-learning approach, this book will be ideal for use as a self-study guide or as the basis of a taught course with discussion and self-assessment questions throughout the text Includes a comprehensive bibliography to guide the reader to more specialized texts and sources.
ISBN: 9780470683194Publication Date: 2013
- Handbook of Vibrational SpectroscopyProvides more than 300 detailed articles that discuss the theory, instrumentation, data handling, and applications of vibrational spectroscopy.