JCAMP file example

<p>This is just an example</p

ChemSpider: how a free community resource of data can support the teaching of NMR spectroscopy

<p>The Royal Society of Chemistry (RSC) hosts a number of resources of direct benefit to teaching chemistry. One of these resources, ChemSpider, is a free chemical database containing data for millions of chemical compounds. The data includes thousands of spectra, primarily contributed by members of the scientific community as ChemSpider depends on crowdsourcing for certain types of data. The NMR spectral data hosted on ChemSpider are integrated to various other RSC systems including an educational wiki and a micropublishing platform for reaction syntheses. The data are also available programmatically to the community and have been used as the basis of a game to teach NMR spectroscopy.</p> <p> </p

Need and benefits for structure standardization to facilitate integration and connectivity between government databases

Presentation at American Chemical Society Fall Meeting Aug 201

The UK National Chemical Database Service – an integration of commercial and public chemistry services to support chemists in the United Kingdom

<p>At a time when the data explosion has simply been redefined as “Big”, the hurdles associated with building a subject-specific data repository for chemistry are daunting. Combining a multitude of non-standard data formats for chemicals, related properties, reactions, spectra etc., together with the confusion of licensing and embargoing, and providing for data exchange and integration with services and platforms external to the repository, the challenge is significant. This all at a time when semantic technologies are touted as the fundamental technology to enhance integration and discoverability. Funding agencies are demanding change, especially a change towards access to open data to parallel their expectations around Open Access publishing. The Royal Society of Chemistry has been funded by the Engineering and Physical Science Research of the UK to deliver a “chemical database service” for UK scientists. This presentation will provide an overview of the challenges associated with this project and our progress in delivering a chemistry repository capable of handling the complex data types associated with chemistry. The benefits of such a repository in terms of providing data to develop prediction models to further enable scientific discovery will be discussed and the potential impact on the future of scientific publishing will also be examined.</p

Using the Structured Product Labeling format to index versatile chemical data

Presentation at American Chemical Society Spring Meeting April 201

3D Printable Crystal Structure WRL Files Part II

3D Printable Crystal Structure WRL Files Part I

3D Printable Crystal Structure STL Files Part II

3D Printable Crystal Structure STL Files Part I

3D Printable Crystal Structure STL Files Part I

3D Printable Crystal Structure STL Files Part

Identification of “Known Unknowns” Utilizing Accurate Mass Data and ChemSpider

<p>In many cases, an unknown to an investigator is actually known in the chemical literature, a reference database, or an internet resource. We refer to these types of compounds as “known unknowns.” ChemSpider is a very valuable internet database of known compounds useful in the identification of these types of compounds in commercial, environmental, forensic, and natural product samples. The database contains over 26 million entries from hundreds of data sources and is provided as a free resource to the community. Accurate mass mass spectrometry data is used to query the database by either elemental composition or a monoisotopic mass. Searching by elemental composition is the preferred approach. However, it is often difficult to determine a unique elemental composition for compounds with molecular weights greater than 600 Da. In these cases, searching by the monoisotopic mass is advantageous. In either case, the search results are refined by sorting the number of references associated with each compound in descending order. This raises the most useful candidates to the top of the list for further evaluation. These approaches were shown to be successful in identifying “known unknowns” noted in our laboratory and for compounds of interest to others.</p

The RSC chemical validation and standardization platform, a potential path to quality-conscious databases

<p>High quality chemical databases are struggling with protecting their data from the flow of wild machine-generated chemistry and lower-quality data. The period of primarily human curation prior to deposition in a database is gone and quality-conscious databases need to heavily rely on automated validation checks. An automated chemical validation system is being developed by the cheminformatics team at the Royal Society of Chemistry to be the “quality gatekeeper” of databases at the point of deposition. ChemSpider is leading a community-wide standardization approach starting with our support of the Open PHACTS semantic web project, an Innovative Medicines Initiative. The Chemical Validation and Standardization Platform (CVSP) is being designed as an open, flexible chemical validation and standardization platform that validates and standardizes chemical records. This presentation will review the existing beta version of the system and work in progress.</p