Chemotion Repository, a Curated Repository for Reaction Information and Analytical Data

Abstract

For scientific progress, access to information and data is of highest importance. While in the past, scientific results in chemistry were published in most of the cases without original data records, a currently arising cultural change concerning the provision of research data offers new chances for the quality and speed of scientific progress. The repository Chemotion is an infrastructure that was established for chemistry and related disciplines to preserve molecular synthesis and characterization data. The focus of the repository is on data of chemical reactions and processes including the corresponding analytical data such as chromatography or spectroscopy data. The repository provides these data for other scientists to foster their re‐use and to allow a fast reproduction of published work. To achieve this goal, several automated but also peer‐review mechanisms in the repository support the providers with suitably preparing their data.

Comparative Evaluation of Light‐Driven Catalysis: A Framework for Standardized Reporting of Data**

“…Research consortia worldwide are currently developing database infrastructure to facilitate this approach by providing structured data. [121,122] Note that peer-review and editorial processes can play major roles to ensure that all relevant experimental data are made available along with the scientific publication. Thus, a future database for light-driven catalysis requires a consensus on the specifications for reported data and information.…”

Sharing is Caring: Guidelines for Sharing in the Electronic Laboratory Notebook (ELN) Chemotion as applied by a Synthesis-oriented Working Group

“…Thus, the elements and collections are removed from one's ELN and are integrated into the ELN of the other user. If datasets have to be shared with a senior supervisor (subgroup leader, professor, or an internal peer reviewer) before publication in the Chemotion Repository [34,35] , the "Read" permission on the highest detail level should be applied to enable confirmation of the data. Sharing data with master students, other trainees, bachelor, and internship students, or external collaborators is usually not necessary.…”

“…[32] Chemotion consists of two major systems: the electronic lab notebook Chemotion ELN [33] to record and manage research data and Chemotion repository which is used to publish research data. [34,35] The data from the ELN can easily be transferred into the repository and then published as a data publication. Datasets, also including analytic raw data, published in the Chemotion repository receive a unique digital object identifier (DOI) [36] and are accessible to the whole scientific community under an open access license.…”

Vergleichende Evaluierung lichtgetriebener Katalyse: Ein Rahmenkonzept für das standardisierte Berichten von Daten**

“…Dieser vielversprechende Ansatz beruht eindeutig auf der öffentlichen Zugänglichkeit maschinenlesbarer, zuverlässiger, vollständiger und standardisierter Datensätze. Forschungskonsortien auf der ganzen Welt entwickeln derzeit eine Datenbankinfrastruktur, um diesen Ansatz durch die Bereitstellung strukturierter Daten zu erleichtern [121, 122] . Es ist zu beachten, dass die Peer‐Review‐ und Redaktionsprozesse eine wichtige Rolle spielen können, um sicherzustellen, dass alle relevanten experimentellen Daten zusammen mit der wissenschaftlichen Veröffentlichung zur Verfügung gestellt werden.…”

“…Eine künftige Datenbank für lichtgetriebene Katalyse erfordert daher einen Konsens über die Spezifikationen für Daten und Informationen. Dies ist eine entscheidende Aufgabe für die beteiligten Communities und wird sich langfristig stark auf die Entwicklung der lichtgetriebenen Chemie auswirken [121, 122] . Derzeit wird an nationalen und internationalen Rahmenkonzepten für Open Data gearbeitet, z.…”