ChemInfo 2011 class1

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Jean-Claude Bradley presents the introductory lecture for Chemical Information Retrieval at Drexel University for Fall 2011 on September 23, 2011. Examples are given to demonstrate how difficult it can be to find and assess chemical information such as melting points. An overview of the class wiki is then given

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Chemical Information Retrieval 2011 Jean-Claude Bradley September 23, 2011 First Class Associate Professor of Chemistry Drexel University CHEM367/767 Drexel University

Finding reliable chemical information can be really hard

After this class, you should feel that you can never blindly trust chemical data sources again

But… You will learn how to do the best you can with imperfect information

The Chemical Information Validation Sheet 567 curated and referenced measurements from Fall 2010 Chemical Information Retrieval course

Discovering outliers for melting points (stdev/average)

Investigating the m.p. inconsistencies of EGCG

Investigating the m.p. inconsistencies of cyclohexanone

Alfa Aesar donates melting points to the public

Open Melting Point Explorer (Andrew Lang)

Outliers MDPI dataset EPI (donated all data to public also)

Outliers for ethanol: Alfa Aesar and Oxford MSDS

Inconsistencies and SMILES problems within MDPI dataset

MDPI Dataset labeled with High Trust Level

Open Melting Point Datasets Currently 20,000 compounds with Open MPs

American Petroleum Institute 5 C PHYSPROP -30 C PHYSPROP 125 C peer reviewed journal (2008) 97.5 C government database -30 C government database 4.58 C What is the melting point of 4-benzyltoluene?

The quest to resolve the melting point of 4-benzyltoluene: liquid at room temp and can be frozen <-30C

Open Lab Notebook page measuring the melting point of 4-benzyltoluene

Motivation: Faster Science, Better Science

Ruling out all melting points above -15C?

Oops – 4-benzyltoluene freezes after 16 days at -15C!

Measuring the melting point by slowly heating from -15 C gives 5 C

There are NO FACTS, only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit

Open Random Forest modeling of Open Melting Point data using CDK descriptors (Andrew Lang) R2 = 0.78, TPSA and nHdon most important

Melting point predictions and measurements on iPhone/iPad (Andrew Lang and Alex Clark)

Using melting point for temperature dependent solubility prediction

Web services for summary data (Andrew Lang)

Web service calls from within a Google Spreadsheet for solubility measurement and prediction (Andrew Lang)

Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)

Publication of double+ validated melting point dataset to Nature Precedings and LuLu

Reaction Attempts Book: Reactants listed Alphabetically

Google Apps Scripts for conveniently exploring melting point data

Straight chain carboxylic acids from 1 to 10 carbons Straight chain alcohols from 1 to 10 carbons Comparison of model with triple validated measurements

Cyclic primary amines from 3 to 6 carbons (cyclobutylamine flagged for validation – only single source available)

Google Apps Scripts for planning reactions and creating schemes

Open Melting Points in Supplementary Data Pages of Wikipedia (Martin Walker)

Web services from data collected in this class will be added here

In this class you will learn How to search Science1.0 resources ,[object Object],[object Object],[object Object],[object Object]

In this class you will learn How to participate in Science2.0 ,[object Object],[object Object],[object Object],[object Object]

In this class you will learn How to leverage Science3.0 (via collaboration with Andrew Lang) ,[object Object]

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Klinik_ Apotek Onlin 085657271886 Solusi Menggugurkan Masalah Kehamilan Anda Jual Obat Aborsi Asli KLINIK ABORSI TERPEECAYA _ Jual Obat Aborsi Cytotec Misoprostol Asli 100% Ampuh Hanya 3 Jam Langsung Gugur || OBAT PENGGUGUR KANDUNGAN AMPUH MANJUR OBAT ABORSI OLINE" APOTIK Jual Obat Cytotec, Gastrul, Gynecoside Asli Ampuh. JUAL ” Obat Aborsi Tuntas | Obat Aborsi Manjur | Obat Aborsi Ampuh | Obat Penggugur Janin | Obat Pencegah Kehamilan | Obat Pelancar Haid | Obat terlambat Bulan | Ciri Obat Aborsi Asli | Obat Telat Bulan | Pil Aborsi Asli | Cara Menggugurkan Konten | Cara Aborsi Tuntas | Harga Obat Aborsi Asli | Pil Aborsi | Jual Obat Aborsi Cytotec | Cara Aborsi Sendiri | Cara Aborsi Usia 1 Bulan | Cara Aborsi Usia 2 Tahun | Cara Aborsi Usia 3 Bulan | Obat Aborsi Usia 4 Bulan | Cara Abrasi Usia 5 Bulan | Cara Menggugurkan Konten | Kandungan Obat Penggugur | Cara Menghitung Usia Konten | Cara Mengatasi Terlambat Bulan | Penjual Obat Aborsi Asli | Obat Aborsi Garansi | Kandungan Obat Peluntur | Obat Telat Datang Bulan | Obat Telat Haid | Obat Aborsi Paling Murah | Klinik Jual Obat Aborsi | Jual Pil Cytotec | Apotik Jual Obat Aborsi | Kandungan Dokter Abrasi | Cara Aborsi Cepat | Jual Obat Aborsi Bergaransi | Jual Obat Cytotec Asli | Obat Aborsi Aman Manjur | Obat Misoprostol Cytotec Asli. "APA ITU ABORSI" “Aborsi Adalah dengan membendung hormon yang di perlukan untuk mempertahankan kehamilan yaitu hormon progesteron, karena hormon ini dibendung, maka jalur kehamilan mulai membuka dan leher rahim menjadi melunak,sehingga mengeluarkan darah yang merupakan tanda bahwa obat telah bekerja || maksimal 1 jam obat diminum || PENJELASAN OBAT ABORSI USIA 1 _7 BULAN Pada usia kandungan ini, pasien akan merasakan sakit yang sedikit tidak berlebihan || sekitar 1 jam ||. namun hanya akan terjadi pada saatdarah keluar merupakan pertanda menstruasi. Hal ini dikarenakan pada usiakandungan 3 bulan,janin sudah terbentuk sebesar kepalan tangan orang dewasa. Cara kerja obat aborsi : JUAL OBAT ABORSI AMPUH dosis 3 bulan secara umum sama dengan cara kerja || DOSIS OBAT ABORSI 2 bulan”, hanya berbedanya selain mengisolasijanin juga menghancurkan janin dengan formula methotrexate dikandungdidalamnya. Formula methotrexate ini sangat ampuh untuk menghancurkan janinmenjadi serpihan-serpihan kecil akan sangat berguna pada saat dikeluarkan nanti. APA ALASAN WANITA MELAKUKAN ABORSI? Aborsi di lakukan wanita hamil baik yang sudah menikah maupun belum menikah dengan berbagai alasan , akan tetapi alasan yang utama adalah alasan-alasan non medis (termasuk aborsi sendiri / di sengaja/ buatan] MELAYANI PEMESANAN OBAT ABORSI SETIAP HARI, SIAP KIRIM KESELURUH KOTA BESAR DI INDONESIA DAN LUAR NEGERI. HUBUNGI PEMESANAN LEBIH NYAMAN VIA WA/: 085657271886

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ChemInfo 2011 class1

1. Chemical Information Retrieval 2011 Jean-Claude Bradley September 23, 2011 First Class Associate Professor of Chemistry Drexel University CHEM367/767 Drexel University

2. Finding reliable chemical information can be really hard

3. After this class, you should feel that you can never blindly trust chemical data sources again

4. But… You will learn how to do the best you can with imperfect information

5. The Chemical Information Validation Sheet 567 curated and referenced measurements from Fall 2010 Chemical Information Retrieval course

6. Discovering outliers for melting points (stdev/average)

7. Investigating the m.p. inconsistencies of EGCG

8. Investigating the m.p. inconsistencies of cyclohexanone

9. Most popular data sources

10. Alfa Aesar donates melting points to the public

11. Open Melting Point Explorer (Andrew Lang)

12. Outliers MDPI dataset EPI (donated all data to public also)

13. Outliers for ethanol: Alfa Aesar and Oxford MSDS

14. Inconsistencies and SMILES problems within MDPI dataset

15. MDPI Dataset labeled with High Trust Level

16. Open Melting Point Datasets Currently 20,000 compounds with Open MPs

17. American Petroleum Institute 5 C PHYSPROP -30 C PHYSPROP 125 C peer reviewed journal (2008) 97.5 C government database -30 C government database 4.58 C What is the melting point of 4-benzyltoluene?

18. The quest to resolve the melting point of 4-benzyltoluene: liquid at room temp and can be frozen <-30C

19. Open Lab Notebook page measuring the melting point of 4-benzyltoluene

20. Motivation: Faster Science, Better Science

21. Ruling out all melting points above -15C?

22. Oops – 4-benzyltoluene freezes after 16 days at -15C!

23. Measuring the melting point by slowly heating from -15 C gives 5 C

24. There are NO FACTS, only measurements embedded within assumptions Open Notebook Science maintains the integrity of data provenance by making assumptions explicit

25. Open Random Forest modeling of Open Melting Point data using CDK descriptors (Andrew Lang) R2 = 0.78, TPSA and nHdon most important

26. Melting point prediction service

27. Melting point predictions and measurements on iPhone/iPad (Andrew Lang and Alex Clark)

28. Using melting point for temperature dependent solubility prediction

29. Web services for summary data (Andrew Lang)

30. Web service calls from within a Google Spreadsheet for solubility measurement and prediction (Andrew Lang)

31. Integration of Multiple Web Services to Recommend Solvents for Reactions (Andrew Lang)

32. Publication of double+ validated melting point dataset to Nature Precedings and LuLu

33.

34.

35. Reaction Attempts Book

36. Reaction Attempts Book: Reactants listed Alphabetically

37.

38. All ONS web services

39. Google Apps Scripts web services

40. Google Apps Scripts for conveniently exploring melting point data

41. Straight chain carboxylic acids from 1 to 10 carbons Straight chain alcohols from 1 to 10 carbons Comparison of model with triple validated measurements

42. Cyclic primary amines from 3 to 6 carbons (cyclobutylamine flagged for validation – only single source available)

43. Google Apps Scripts for planning reactions and creating schemes

44. Open Melting Points in Supplementary Data Pages of Wikipedia (Martin Walker)

45. Web services from data collected in this class will be added here

46.

47.

48.

49. Now lets take a look at the class wiki

ChemInfo 2011 class1

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