meltingpoint

Melting Point Web Services

Background

  1. Open Melting Point Collection Book Edition 1 , UsefulChem Blog (Jean-Claude Bradley, August 11, 2011)
  2. Rapid analysis of melting point trends and models using Google Apps Scripts , UsefulChem Blog (Jean-Claude Bradley, July 19, 2011)
  3. The 4-benzyltoluene melting point twist , UsefulChem Blog (Jean-Claude Bradley, June 22, 2011)
  4. My talk at SLA on Trust in Science and Open Melting Point Collections , UsefulChem Blog (Jean-Claude Bradley, June 16, 2011)
  5. More on 4-benzyltoluene and the impact of melting point data curation and transparency , UsefulChem Blog (Jean-Claude Bradley, June 11, 2011)
  6. Open Melting Points on iPhone via MMDS , UsefulChem Blog (Jean-Claude Bradley, June 10, 2011)
  7. The quest to determine the melting point of 4-benzyltoluene , UsefulChem Blog (Jean-Claude Bradley, June 9, 2011)
  8. More Open Melting Points from EPI and other sources: on the path to ultimate curation , UsefulChem Blog (Jean-Claude Bradley, May 25, 2011)
  9. Open modeling of melting point data , UsefulChem Blog (Jean-Claude Bradley, March 22, 2011)
  10. Validating Melting Point Data from Alfa Aesar, EPI and MDPI , UsefulChem Blog (Jean-Claude Bradley, March 4, 2011)
  11. Alfa Aesar melting point data now openly available , UsefulChem Blog (Jean-Claude Bradley, February 21, 2011)
  12. Open melting point integrated into Symyx-Accelrys chemistry drawing software (James Jack)

Services

1. Melting point explorer by name drop-down menu, SMARTS or mp range (link(oru)

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2. Given a CSID, provides list of experimental melting points with an option for a predicted value (example(oru), description )

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3. Given a CSID, provides list of experimental melting points with an option for a predicted value and an option to curate (example(oru), description )

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4. Given a CSID, provides list of experimental melting points with a prediction (example(oru), description ) - note: may take a minute to calculate predicted value.

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5. Given a CSID, provides single number averaged experimental melting point - excludes measurements marked as do not use - example (lxsrv7)

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6. Given a SMILES, provides a melting point prediction (link, description) - Uses QBD platform provided by Villu Ruussmann.


7. List of entries marked with DONOTUSE (all(oru), example by source )

Datasets

  1. Collection of all open melting point datasets (index )
  2. Live RDF feed of all meting points.
  3. Top melting point ranges for curation (>=10C) (sheet, description )
  4. Live list of values tagged as "DONOTUSE" (all, specific source - e.g. PhysProp)
  5. Book of 2706 double validated melting point measurements (within 5 C) (Nature Precedings, description )

Models

  1. Model001 - random forest and linear(description)
  2. Model002 - random forest (description)
  3. Model003 - random forest (description)
  4. Model004 - Random Forest Based Melting Point Prediction on a Highly Curated Double Validated Dataset (link, Andrew Lang July 28, 2011 )
  5. Model010 - Get a predicted melting point from CSID (description, example)