| About This Archive | | DCHAS-L 2017 Index | | DCHAS-L Yearly Index | |
Check out Safety Emporium for your N95, N99, and face shield needs.
|
Previous by Date: Subject: [DCHAS-L] Rocket Fuel Incident Date: Saturday, April 15, 2017 at 9:52:50 AM Author: "Chance, Brandon" <bchance**At_Symbol_Here**MAIL.SMU.EDU> |
Next by Date: Subject: [DCHAS-L] Chemical Safety headlines from Google (10 articles) Date: Mon, 17 Apr 2017 07:42:53 -0400 Author: DCHAS Secretary |
This could be a key tool in developing a job hazard analysis engine.
- Ralph
https://jcheminf.springeropen.com/articles/10.1186/s13321-017-0210-6
A possible extension to the RInChI as a means of providing machine readable process data
The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently hindered by the absence of widely adopted standards for publishing reaction data in machine readable formats. Crucial data such as yields of all products or stoichiometry are frequently not explicitly stated in the published papers and, hence, not reported in the database entry for those reactions, limiting their usefulness for algorithmic analysis. This paper presents a possible extension to the IUPAC RInChI standard via an auxiliary layer, termed ProcAuxInfo, which is a standardised, extensible form in which to report certain key reaction parameters such as declaration of all products and reactants as well as auxiliaries known in the reaction, reaction stoichiometry, amounts of substances used, conversion, yield and operating conditions. The standard is demonstrated via creation of the RInChI including the ProcAuxInfo layer based on three published reactions and demonstrates acc!
urate data recoverability via reverse translation of the created strings. Implementation of this or another method of reporting process data by the publishing community would ensure that databases, such as Reaxys, would be able to abstract crucial data for big data analysis of their contents.
Ralph Stuart, CIH, CCHO
Environmental Safety Manager
Keene State College
603 358-2859
ralph.stuart**At_Symbol_Here**keene.edu
---
This e-mail is from DCHAS-L, the e-mail list of the ACS Division of Chemical Health and Safety.
For more information about the list, contact the Divisional secretary at secretary**At_Symbol_Here**dchas.org
Previous post | Top of Page | Next post