Chemistry and Biochemistry: Websites
Searching for Chemical Information with Text Representation
- IUPAC International Chemical Identifier (InChI)
- Simplified Molecular-Input Line-Entry System (SMILES)
Properties of Chemical Compounds
- NIST Chemical WebBook. Provides physical and chemical properties.
- WebElements Periodic Table.
- ThermoDex contains annotated bibliographic records that describe compilations of thermodynamic and physical property data for chemical compounds and other substances. Most are printed books; a few are freely available Web-based databases. ThermoDex is a "finding aid" designed to save you time in searching through numerous handbooks you might have in your library or lab. It enables you to enter both a type of compound and a property, and it returns a list of handbooks that might contain these data. The actual data are not reproduced in ThermoDex. All such data are copyrighted by the original publishers.
Spectra
- Open Spectral Database is exactly what the title suggests - a place where scientists can share spectral data and export it in a number of formats in order to do open science. Each spectrum gets a persistent identifier and contributors can get recognition for their contributions. The site is also an open source project that you can extend, enhance and share.
- 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. Last not least, 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. Please consult the documentation for more detailed information. nmrshiftdb2 is the continuation of the NMRShiftDB project with additional data and bugfixes and changes in the software.
- Spectral Database for Organic Compounds. SDBS is an integrated spectral database system for organiccompounds,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.
- ChemSpider - Provides physical and chemical property data.
- NIST Chemical Webbook Provides physical and chemical properties.
Research/Writing/Presentations
- ACS Style Guide. Effective communication of scientific information.
- ChemSketch. ACD/ChemSketch Freeware is a drawing package that allows you to draw chemical structures including organics, organometallics, polymers, and Markush structures. It also includes features such as calculation of molecular properties (e.g., molecular weight, density, molar refractivity etc.), 2D and 3D structure cleaning and viewing, functionality for naming structures (fewer than 50 atoms and 3 rings), and prediction of logP.
- Chem4Word. Add-in for Word.
Commercial Availability
- Sigma-Aldrich Product Catalog - includes some Spectral data
- Chemical Book
- ChemNet
Lab Safety
- What Is RAMP? from the ACS Center for Lab Safety. Laboratory hazards and risk assessment can be managed using RAMP: Recognize hazards, Assess risks, Minimize risks, and Prepare for emergencies.
- The NIOSH Pocket Guide to Chemical Hazards. The NIOSH Pocket Guide to Chemical Hazards is intended as a source of general industrial hygiene information on several hundred chemicals/classes for workers, employers, and occupational health professionals. The NIOSH Pocket Guide does not contain an analysis of all pertinent data, rather it presents key information and data in abbreviated or tabular form for chemicals or substance groupings (e.g. cyanides, fluorides, manganese compounds) that are found in the work environment. The information found in the NIOSH Pocket Guide should help users recognize and control occupational chemical hazards.
Ethics
- Publishing Your Research 101. Videos and slides from the Symposium on Ethics and Publishing (Division of Chemical Information, Spring 2011 National Meeting) are also available.
- ACS Ethics and Professional Guidelines.
Writing
Drugs
- National Library of Medicine drug information portal via PubChem.