Jean-Claude Bradley and Andrew Lang present at the 5th Meeting on U.S. Government Chemical Databases and Open Chemistry on August 26, 2011 about "The collection, curation and modeling of Open Melting Point measurements". The talk also covers the role of Open Notebook Science and Google Apps Scripts in this effort.
9548086042 for call girls in Indira Nagar with room service
The collection, curation and modeling of Open Melting Point measurements
1. The collection, curation and modeling of Open Melting Point measurements 5th Meeting on U.S. Government Chemical Databases and Open Chemistry Jean-Claude Bradley Andrew Lang Antony Williams Department of Chemistry Drexel University ChemSpider Royal Society of Chemistry Department of Mathematics Oral Roberts University August 26, 2011
17. EPA/PHYSPROP Errors: Structure displayed is for the neutral compound dopamine but the associated CAS Number and chemical name in the file are for the hydrobromidesalt.
18. Common errors in datasets multiple melting points for the same compound in the same database stereochemistry issues sign inversion conversion errors (Kelvin/CelciusFahrenheit/Celcius) bad SMILES (non-rendering) salts associated with SMILES for free base using boiling point for melting point
19. Open melting point datasets Double+ validated: 2706 compounds (7413 highly curated measurements. range: 0.01-5 C. Compounds that had at least one chiral center, possessed cis/trans isomerism, were inorganic or a salt removed.) Entire dataset: 19933 unique compounds (27684 measurements – no inorganics or salts)
37. Comparison of model with triple validated measurements Straight chain carboxylic acids from 1 to 10 carbons Straight chain alcohols from 1 to 10 carbons
38. Cyclic primary amines from 3 to 6 carbons (cyclobutylamine flagged for validation – only single source available)