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A Practical Guide to FAIR Research Data Management in Medicinal Chemistry
A Practical Guide to FAIR Research Data Management in Medicinal Chemistry
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Description

Scientists produce huge amounts of data every day, unfortunately not the full potential of these data is exploited. Most of the time, data is generated in a special project, kept within only one working group and forgotten after a few years. Eventually, the interest in these data arises again, but unfortunately, the data then is lost for different reasons: The data cannot be found, the data cannot be opened because the software is no longer supported, the documentation of the data is incomplete, so nobody understands the data anymore, and the list goes on. To avoid these issues, the FAIR principles [1] for good research data management were established, which are required by more and more funders, e.g., the DFG, and journals, e.g. ChemMedChem. But the scientists are not left alone with these new challenges. The NFDI4Chem [2] and SIS Pharmacy [3] support with tools, information materials, workshops and more to make the transition to FAIR research data as easy as possible. In this poster, we want to offer support to scientists which are new to the field of FAIR research data management. We will give an overview of the important concepts and principles, useful tools and offer starting points on how to start with FAIR research data management. In detail, FAIR principles, electronic lab notebooks (ELNs), data management plans (DMPs), repositories will be introduced, and a practical guide starting now with good research data management, will be presented. [1] M. D. Wilkinson at al., Sci Data, 2016, 3, 160018/1-9. [2] S. Herres-Pawlis, BFDM, 2021, 34-45. [3] C. Draheim et al., PZ Prisma. 2019, 26(2), 68-74.
Details

URL: https://doi.org/10.57747/pharmrxiv-2023041040405-000Communities:Disciplines:Target Groups:
  • Bachelor Student
  • Master's Student
  • Phd Student
  • Researcher
Proficiency Levels:
  • Novice
  • Advanced Beginner

Unlocking the Potential of Data - FAIR Data Principles in NFDI
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Unlocking the Potential of Data - FAIR Data Principles in NFDIThe presentation is part of a series of presentations in the webinar "Unlocking the potential of data - FAIR data principles in NFDI" which took place on 29 September 2023. It is an introduction to Research Data Management (RDM), FAIR data principles, and its advantages. CAMELS is an abbreviation for "Control Application for Measurements, Experiments, and Laboratory Systems". It is an open software framework for measurement protocol configuration and makes research life easier from planning the experiments to data collection. This presentation took place on 29 September 2023 as a part of the "Unlocking the potential of data - FAIR data principles in NFDI" webinar organized by physical Sciences in NFDI. The content comprises of tool introduction and a discussion of its advantages in Research Data Management (RDM). The presentation is part of a series of presentations in the webinar "Unlocking the potential of data - FAIR data principles in NFDI" which took place on 29 September 2023. The presentation introduces the Chemotion Electronic Lab Notebook (ELN) tool as one of the tools in Research Data Management (RDM), and discusses its key elements in an experimental setup with some related examples.
File Format
PDF
Languages
English
Media Type
Presentation
Publication Date
2023-09-29
License
CCBY
Size
6.9 MB
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27 FAIR RDM exercises - A (Chemistry-specific) Catalogue
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27 FAIR RDM exercises - A (Chemistry-specific) CatalogueThe research data management (RDM) exercise catalogue serves as a supplement to the published slide set and details how the exercises from the two-day workshop "FAIR RDM: Basics for Chemists" can be conducted. The workshop, held monthly since 2022, is based on previous RDM workshops and targets chemists at an introductory level. The catalogue includes various exercises, both general and chemistry-specific, along with activation activities. Each exercise description contains information on the RDM topic, session type, duration, format, required equipment, learning objectives, and competence areas. Recommendations for effective integration and follow-up are also provided. Most exercises offer alternative designs based on participant numbers (10 to 80) and can be adapted for online or face-to-face formats. The workshop is continuously evolving based on participant feedback, leading to adjustments in session sequences and topics that align with different project phases.
Learning Resource Type
Drill and Practice
File Format
PDF, ZIP, DOCX
Languages
English
Media Type
Text
Publication Date
2024-08-21
License
CCBY
Size
24 MB
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Keywords
No keywords
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Chemotion ELN Erklärvideos
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Chemotion ELN ErklärvideosChemotion ELN Erklärvideos Chemotion[1] ist ein Open-Source-System für die Speicherung und Verwaltung von Experimenten und Moleküldaten in der Chemie und deren angrenzenden Wissenschaften. Dabei besteht das System hauptsächlich aus zwei Komponenten: dem elektronischen Laborjournal (electronic laboratory notebook, ELN) Chemotion ELN[2] zur Eintragung und Auswertung von Experimenten und deren Analytik-Daten und dem Chemotion-Repositorium[3,4] zur Veröffentlichung dieser. Durch die Verknüpfung des ELNs mit dem Repositorium können Einträge einfach aus dem Laborbuch transferiert werden. Daten werden inklusive ihrer maschinenlesbaren Metadaten in dem Repositorium unter Open-Access-Bedingungen veröffentlicht und erfüllen somit die FAIR-Data-Prinzipien (findable, accessible, interoperable, reusable).[5] Diese dienen als Grundlage für nachhaltiges Datenmanagement im Rahmen der guten wissenschaftlichen Praxis.[6] Zur Nutzung von Chemotion und zur Erläuterung der grundlegenden Funktionen haben wir Erklärvideos erstellt, die Neulingen den Einstieg in das ELN erleichtern sollen. Diese Videos umfassen wichtige Themen von der Erstellung von Molekülen, über die Auswertung von Analytik-Daten, bis hin zum Teilen von Einträgen. Die Videos sind dabei in verschiedene Themenblöcke aufgeteilt und befassen sich jeweils mit konkreten Funktionen. Die Struktur der Themenblöcke und Videos können dem PDF-Dokument in diesem Zenodo-Eintrag entnommen werden. Wir bitten zu beachten, dass grau hinterlegte Videos in diesem Dokument erst in späteren Versionen des Eintrags zur Verfügung stehen werden. Chemotion ELN Erklärvideos auf YouTube Die Erklärvideos gibt es zusätzlich auch auf Chemotions YouTube Channel: https://www.youtube.com/playlist?list=PL1AonKd9WAd8n8YPXxMaGLQ5ad8PdR3OC Danksagung Die Autoren danken Nicole Jung für weiterführende Erklärungen zu den Funktionen von Chemotion und die Hilfe bei der Erstellung und Überarbeitung der Videos. Weiterhin danken die Autoren Anna Manukânc für die Hilfe bei der konzeptionellen Entwicklung der Videos. Literatur [1] Chemotion. https://chemotion.net/ (accessed 02/19/2023). [2] Tremouilhac, P., Nguyen, A., Huang, Y.-C., Kotov, S., Lütjohann, D. S., Hübsch, F., Jung, N., Bräse, S., J. Cheminform. 2017, 9, 54. [3] Tremouilhac, P., Lin, C.-L., Huang, P.-C., Huang, Y.-C., Nguyen, A., Jung, N., Bach, F., Ulrich, R., Neumair, B., Streit, A., Bräse, S., Angew. Chem. Int. Ed. 2020, 59, 22771-22778; Angew. Chem. 2020, 132, 22960-22968. [4] Tremouilhac, P., Huang, P.-C., Lin, C.-L., Huang, Y.-C., Nguyen, A., Jung, N., Bach, F., Bräse, S., Chemistry–Methods 2021, 1, 8-11. [5] Wilkinson, M. D., Dumontier, M., Aalbersberg, I. J., Appleton, G., Axton, M., Baak, A., Blomberg, N., Boiten, J.-W., da Silva Santos, L. B., Bourne, P. E., Bouwman, J., Brookes, A. J., Clark, T., Crosas, M., Dillo, I., Dumon, O., Edmunds, S., Evelo, C. T., Finkers, R., Gonzalez-Beltran, A., Gray, A. J. G., Groth, P., Goble, C., Grethe, J. S., Heringa, J., ’t Hoen, P. A. C., Hooft, R., Kuhn, T., Kok, R., Kok, J., Lusher, S. J., Martone, M. E., Mons, A., Packer, A. L., Persson, B., Rocca-Serra, P., Roos, M., van Schaik, R., Sansone, S.-A., Schultes, E., Sengstag, T., Slater, T., Strawn, G., Swertz, M. A., Thompson, M., van der Lei, J., van Mulligen, E., Velterop, J., Waagmeester, A., Wittenburg, P., Wolstencroft, K., Zhao, J., Mons, B., Sci. Data 2016, 3, 160018. [6] Deutsche Forschungsgemeinschaft. Guidelines for Safeguarding Good Research Practice. Code of Conduct. 2019, https://doi.org/10.5281/zenodo.3923602 [Titel anhand dieser DOI in Citavi-Projekt übernehmen] . Nützliche Links Chemotion. https://chemotion.net/ (accessed 02/19/2023). Chemotion ELN Documentation. https://chemotion.net/docs/eln/ (accessed 02/19/2023). Chemotion Repository. https://www.chemotion-repository.net/welcome (accessed 03/14/2022). Molecule Archive of the Compound Platform. https://compound-platform.eu/home (accessed 03/14/2022).
Learning Resource Type
Tutorial
File Format
MP4
Languages
German
Media Type
Video
Publication Date
2023-02-15
License
CCBY
Size
677.1 MB
Authors
Keywords
#Research Data Management#NFDI#Forschungsdatenmanagement#NFDI4Chem#ELN#Electronic Laboratory Notebook#Chemotion#Chemotion ELN#Chemotion Repository#Digitalization#Instruction Videos#Teaching
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FAIR Research Data Management: Basics for Chemists
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FAIR Research Data Management: Basics for ChemistsThe two-day interactive workshop "FAIR Research Data Management: Basics for Chemists" was and is offered both as an online workshop and as an in_person workshop. In both formats, the present slides were used. The concept integrates theoretical content with practical hands-on activities and discussions to enable participants to get started with a building block of research data management. In the workshop, participants will learn about different tools to help them get started and also to progress. In addition to general content such as the DFG checklist, the building blocks of research data management will be taught in a chemistry-specific way. Participants will learn the basis for FDM with chemistry-specific content. This publication is a set of slides to be used for the workshop and a schedule for the workshop. This can help trainers to plan a workshop. Also included in the table are the learning objectives, which are broken down according to Bloom's taxonomy.
File Format
PPTX, PDF, XLSX
Languages
English
Media Type
Presentation
Publication Date
2023-08-16
License
CCBY
Size
66.9 MB
Authors
Keywords
#research data management#training#chemistry-specific
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NFDI4Chem - Digitising Research Workflows in Chemistry
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NFDI4Chem - Digitising Research Workflows in ChemistryNFDI4Chem Vortrag von Dr. Nicole Jung und Dr. John Jolliffe über die Digitalisierung chemischer Forschungsarbeiten, vorgetragen bei den HeFDI Data Talks 2021.
File Format
PDF
Languages
English
Media Type
Presentation
Publication Date
2021-12-07
License
CCBY
Size
18 MB
Authors
Keywords
#NFDI#Forschungsdatenmanagement#NFDI4Chem#HeFDI#chemistry#HeFDI Data Talks#HeFDI Data Talks 2021#Hessische Forschungsdateninfrastrukturen#workflow
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Overview of research data management in chemistry
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Overview of research data management in chemistryOverview of research data management in chemistry is a 90 minute presentation that provides a basic introduction into research data management (RDM, what are research data, why are they useful), and the FAIR principles (Findable, Accessible, Interoperable, Reusable). The presentation guides through the research data life cycle to explain the benefits of RDM as a part of good scientific practices. It also provides useful links and introductions to NFDI4Chem services.
File Format
PPTX, PDF
Languages
English
Media Type
Presentation
Publication Date
2023-03-14
License
CCBY
Size
9.7 MB
Authors
Keywords
#NFDI#NFDI4Chem#ELN#research data management#DMP#FAIR#RDM#data life cycle#data management plan#electronic lab notebook#DLC
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