Crystal structure data
What is a protocol? A protocol is most commonly a predefined procedural method in the design and implementation of an experiment. Protocols can be published as supplementary materials to academic articles, or they can be published separately. Methods and protocols promote reproducibility and duplication of research in the materials chemistry community.
You'll save time and get better results if you start with the best tool for any particular task. Here's a table that might help you choose.
|What do you want to do?||The best place to start:|
|Search for references (keyword, author names, title, abstract, journal, etc.||
|Search for substances by drawing a structure or substructure.||SciFinder and Reaxys are both very strong here. SciFinder's Registry database of indexed substances is by far the largest such resource in the world, but is heavily sourced from patents. Reaxys has a smaller universe of structures (but still millions), and some people prefer its structure editor to SciFinder's.|
|Search for reactions.||
Reaxys is often preferred for its precision and drawing options. SciFinder has greater recall of organic reactions since 1986 because it indexes a far larger swath of literature. To be thorough you should search both.
If you're looking for a preparation method for a compound, both tools let you draw a structure and designate it as a reaction product, and you can specify starting materials or fragments, catalysts, minimum yields, etc. SciFinder has a synthesis planner tool as well.
|Search by citations to past literature.||Web of Science is by far the best tool. Its citation index goes back to 1900. It has relatively powerful tools to analyze results. SciFinder's citation indexing only goes back to the mid-1990s.|
|Search for chemical spectra.||
See the Spectral Information section for more information and lists of specialized spectral databases.
|Search for crystallographic data.||
The Inorganic Crystal Structure Database (ICSD) is the definitive repository for inorganic crystal data. Reaxys contains numerous searchable crystallographic data fields for many organic and inorganic substances. SciFinder is the best place to do a literature search for this information published in journals, starting with a substance search.
Access Structures is the CCDC’s and FIZ Karlsruhe’s free service to view and retrieve structures. DUL no longer has access to the Cambridge Structural Database.
|Search for physical and thermodynamic properties.||
If you need basic property information about a well known compound, starting with a good online handbook, like the CRC Handbook, is the easiest path.
Reaxys has the largest number of property data fields for substances, dating back more than a century. Complex numeric queries can be created to narrow down results, in addition to searching by substance.
SciFinder has added a substantial amount of property data to its Registry records, but is not nearly as thorough as Reaxys. However, it's the best place to do a literature search for reported properties using keywords and Registry Numbers.
See the Finding Properties & Data section for much more information and links to many specialized databases.
Adapted from "Choosing the Best Tool" by University of Texas Libraries, licensed under a Creative Commons Attribution-NonCommercial 2.0 Generic License.