Archive for the ‘Updates’ Category

Remote desktop updated with recent Cambridge Structural Database data release

The February 2017 Cambridge Structural Database (CSD) data update is now available through the remote desktop. This release added 18,092 new entries to the database and updated CSD software to the latest versions.

(This update was delayed by other maintenance work on the remote desktop. Normally updates are applied as soon as they are released by CCDC.)

The CSD remote desktop offer users of the Chemical Database Service the ability to log in remotely from any computer and use the majority of the software and features found in a local CSD installation. For more information, visit http://cds.rsc.org/about.asp and choose Cambridge Structural Database (CSD).

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Shibboleth access to NCDS resources now available

Web browser-based National Chemical Database Service resources at http://cds.rsc.org can now be accessed off-campus by logging in using Shibboleth. When accessing NCDS resources off-campus, click “Authenticate with Shibboleth” and then either log in using an Athens Login or choose your academic institution from the UK Federation list.

We hope that Shibboleth access will provide a convenient way for you to access National Chemical Database Service resources from any location.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

DETHERM 2013 data updates

Thermophysical data from 2013 has now been added to the DETHERM database. New data added from 2013 includes:

  • 4,200 Literature Documents
  • 28,800 Data Tables
  • 332,000 Data Rows

DETHERM now contains data from over 100,000 literature documents, equating to over 8,000,000 data rows:

#Literature #Data Tables #Data Rows
Dortmund Database (DDB) 75,844 508,465 5,083,431
Electrolyte Data Collection (ELDAR) 7,665 46,331 637,449
Thermophysical Database (INFOTHERM) 15,754 139,846 1,920,628
FIZ Chemie Berlin 2,359 38,590 286,429
DECHEMA e.V. 6,881 72,728 504,462
Transport properties (LUCAS (Dech/FIZ Ch)) 232 1,809 25,068
Solubility Database (CAPEC-SDB) 190 3,123 5,584
Total 108,925 810,892 8,463,051

Below is a breakdown of data from the Dortmund Database (DDB) present in DETHERM:

#Literature #Data Tables #Data Rows
Excess Properties
Heat Capacities of Mixtures (Excess heat capacities) 542 1,762 49,744
Excess Enthalpies 3,063 14,414 310,033
Mixture Densities (including Excess volumes) 6,152 25,257 672,115
Phase Equlibrium data
Activity Coefficients at infinite dilutions (in mixtures) 59 827 9,277
Activity Coefficients at infinite dilutions (pure solvents) 1,139 27,963 71,023
Azeotropic data 1,926 36,402 53,703
Vapor-Liquid-Equilibria (electrolyte systems) 1,249 4,165 115,011
Gas Solubilities (electrolyte systems) 151 666 11,795
Salt solubilities (mainly in water) 5,682 24,130 235,873
Gas Solubilities (non-electrolytes) 1,810 11,850 93,694
Vapor-Liquid Equilibria (low boiling substances) 3,771 10,893 291,999
Liquid-Liquid Equilibria 3935 16338 218083
Solid-Liquid-Equilibria (mainly organic compounds) 5,614 36,869 372,016
Vapor-Liquid Equilibria (normal boiling substances) 6,904 18,535 481,675
Critical data of mixtures (critical lines) 786 2,735 19,031
Partition Coefficients (octanol-water) 514 8,335 11,398
Other
Viscosities, thermal conductivities, surface tensions and speeds of sound 2,782 10,700 346,751
Pure component properties 29,765 195,968 1,557,065
Total (DDB) 75,844 447,809 4,920,286
Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Update on CDS January 27th 2013

In the past week we have rolled out a couple of updates to the CDS. Of course this happens in the background with as minimum downtime as possible. These updates deliver as follows:

* ACD/Labs Ilab platform: Removal of license, Fixed bug with molfile reader, Replace drawing editor with Javascript version rather than Java

* Accelrys Available Chemicals Directory integration: Bug fixes and tweaks to the name/structure widget

We are presently focusing our efforts on the following activities:

* Moving ahead with the integration of the DETHERM database

* Identifying other online resources that the community might want to see integrated (feel free to leave your suggestions in the comments section below)

* Processing a very large deposition of Mass Spectrometry data that we can serve up as an integrated resource

* We are in discussions to integrate the WebCSD into the chemical database service

* We are also discussing with a number of other database/service suppliers in order to facilitate access to additional capabilities

* We are presently reviewing new Javascript widgets that will allow for the display of assigned NMR, IR and Mass spectral data that will be integrated into the CDS in the coming weeks

We also had our first meeting with a small panel of CDS users and advisors and will be considering and implementing as appropriate some of their feedback. This will be reported in more detail in a separate post.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)