Chemotion funded by. Chemotion ELN Basis-Funktionen und besondere Anwendungen. Nicole Jung (Stefan Bräse group)

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1 Chemotion ELN Basis-Funktionen und besondere Anwendungen Nicole Jung (Stefan Bräse group) INSTITUTE OF ORGANIC CHEMISTRY - Stefan Bräse Group Karlsruhe Chemotion funded by KIT University of the State of Baden-Wuerttemberg and National Research Center of the Helmholtz Association

2 Intoduction group activities Materials Chemistry Bioactive Molecules Organometallic Chemistry & Catalysis Solid Phase Synthesis Software Development Chemotion Molecule Archive 2

3 3 Chemotion Projects online:

4 Information and helpers Chemotion ELN - Youtube 4

5 Access to research data: Key challenges AIMS: Infrastructure: Access to research data Improve reproducibility of scientific work Accelerate and facilitate scientific work Device Integration Remote work Data transfer Electronic Lab Notebook Digital storage Processing of data Repository Open Access No limitation (file types) Interoperability 5

6 6 Access to research data: DEVICES

7 7 Access to research data: DEVICES (example)

8 Access to research data: Key challenges AIMS: Infrastructure: Access to research data Improve reproducibility of scientific work Accelerate and facilitate scientific work Device Integration Remote work Data transfer Electronic Lab Notebook Digital storage Processing of data Repository Open Access No limitation (file types) Interoperability 8

9 Chemotion Electronic Lab Notebook OPEN SOURCE Source: Our findings & S. Kanza, C. Willoughby, N. Gibbins, R. Whitby, J.G. Frey, J. Erjavac, K. Zupanic, M. Hren, K. Kovac, J Cheminfo. 2017, 9:31. 9

10 10 Electronic Lab Notebook - Samples

11 11 Electronic Lab Notebook - Reactions

Chemotion Electronic Lab Notebook 2 3 1 OPEN SOURCE Source: Our findings & S. Kanza, C. Willoughby, N.

12 Chemotion Electronic Lab Notebook OPEN SOURCE Source: Our findings & S. Kanza, C. Willoughby, N. Gibbins, R. Whitby, J.G. Frey, J. Erjavac, K. Zupanic, M. Hren, K. Kovac, J Cheminfo. 2017, 9:31. 12

13 13 Electronic Lab Notebook - Sharing

14 14 Electronic Lab Notebook - Sharing Data

15 15 Electronic Lab Notebook - Sharing

16 16 ELN reporting and Supporting Information

17 17 ELN reporting and Supporting Information

18 18 ELN reporting and Supporting Information

19 19 ELN reporting and Supporting Information

20 20 ELN reporting and Supporting Information

21 21 ELN reporting and Supporting Information

22 22 ELN reporting and Supporting Information

23 23 ELN reporting and Supporting Information

24 ELN reporting and Supporting Information Automated generation and collection Sorting of contents (according to chapters) Assignment of reactions to General Procedure and labeling e.g. {A} Listing of identifiers Listing of calculated/expected analysis ACS Standard for analysis details 24

25 ELN reporting and Supporting Information Automated generation and collection Sorting of contents (according to chapters) Assignment of reactions to General Procedure and labeling e.g. {A} Listing of identifiers Listing of calculated/expected analysis ACS Standard for analysis details 25

26 26 ELN reporting and Supporting Information

27 27 ELN reporting and Supporting Information

28 ELN Reporting: Document Types Supporting Information: Standard Supporting Information: Collection of Spectra Supporting Information: Excel-Lists Identifier Project Reports 28 ACS Meeting Boston 2018

29 Electronic Lab Notebook - CAS_SciFinder biology and screens 29

30 Electronic Lab Notebook - CAS_SciFinder biology and screens 30

31 31 Electronic Lab Notebook - CAS_SciFinder

32 32 Electronic Lab Notebook - CAS_SciFinder

33 Access to research data: Key challenges AIMS: Infrastructure: Access to research data Improve reproducibility of scientific work Accelerate and facilitate scientific work Device Integration Remote work Data transfer Electronic Lab Notebook Digital storage Processing of data Repository Open Access No limitation (file types) Interoperability 33

34 34 Electronic Lab Notebook - Management

35 35 Electronic Lab Notebook - Management

36 36 Electronic Lab Notebook - Management

37 37 Chemotion Repository

38 38 Chemotion Repository

39 39 Chemotion Repository

40 40 Chemotion Repository

41 41 Disclosure of information: Repository

42 42 Disclosure of information: Repository

43 Chemotion Repository Electronic Lab NOTEBOOK Export-Report JOURNALS Structure + DOI Repositories 43

44 Overall Infrastructure Software Analysis Software Processing Databases Web-Services Device Integration Remote work Data transfer Electronic Lab Notebook Digital storage Processing of data Repositories Open Access No limitation (file types) Interoperability Institutions Service Institutions Advice Storage KIT Library 44

45 Thank you for your attention KIT-Bibliothek KIT-SCC KIT-ITG Icons made by Freepik, Madebyoliver, Anatoli, Dinosoft, Vectors market, Zlatko Najdenovski, and Gregor Cresnar from 45

Monographic Collections Analysis Webinar

Monographic Collections Analysis Webinar Anne Osterman, VIVA Director, and Genya O Gara, VIVA Associate Director Presented for ASERL September 13, 2017 Background VIVA Steering Committee Collections Committee