Topic
Electronic lab notebook
About: Electronic lab notebook is a research topic. Over the lifetime, 40 publications have been published within this topic receiving 305 citations. The topic is also known as: electronic laboratory notebook & ELN.
Papers
TL;DR: In this article, the authors present a research data infrastructure for materials science, extending and combining the features of an electronic lab notebook and a repository, which can be used throughout the entire research process.
Abstract: The concepts and current developments of a research data infrastructure for materials science are presented, extending and combining the features of an electronic lab notebook and a repository. The objective of this infrastructure is to incorporate the possibility of structured data storage and data exchange with documented and reproducible data analysis and visualization, which finally leads to the publication of the data. This way, researchers can be supported throughout the entire research process. The software is being developed as a web-based and desktop-based system, offering both a graphical user interface and a programmatic interface. The focus of the development is on the integration of technologies and systems based on both established as well as new concepts. Due to the heterogeneous nature of materials science data, the current features are kept mostly generic, and the structuring of the data is largely left to the users. As a result, an extension of the research data infrastructure to other disciplines is possible in the future. The source code of the project is publicly available under a permissive Apache 2.0 license.
51 citations
TL;DR: This work leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale and proposes and implements an alternative way of reporting colour—and chemical data in general.
Abstract: Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour-and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research.
25 citations
TL;DR: The reworked editor can be used to generate molecular structures in reaction templates and to generate syntheses plans, and support the retrieval of identifiers and structure-related information from external databases and the molecule-based calculation of analytical values.
Abstract: The Ketcher editor, available as an Open Source software package for drawing chemical structures, has been expanded to include several features that allow storage, management and application of templates, as well as the use of symbols for a planning and processing of solid phase synthesis. In addition, tools for the drawing of coordinative bonds to represent e.g. organometallic compounds were added. The editor has been implemented into an Electronic Lab Notebook (ELN) application which enables the use of the Ketcher editor for advanced operations in chemistry research. The developments of the ELN-integrated Ketcher (ketcher-rails) support the retrieval of identifiers and structure-related information from external databases and the molecule-based calculation of analytical values. The reworked editor can be used to generate molecular structures in reaction templates and to generate syntheses plans.
24 citations
15 Feb 2014
TL;DR: A study of ELN design that has emerged as scientists appropriated commercial off-the-shelf note-taking software and adapted it to their work and revealed a conflict between the flexibility, fluidity, and low threshold for modifying digital records and the requirement for persistence and consistency.
Abstract: Prolific adoption of digital media across scientific fields has led to inevitable transformation of a traditional lab book into an electronic lab notebook (ELN). Research so far has focussed on designing ELN prototypes and learning from their limited deployments. At the same time, a variety of commercially available ELNs have been adopted by industrial and academic laboratories. That provides opportunities for situated research and a deeper understanding of the role that ELNs assumes as an integral part of a scientific environment. In this paper we present a study of ELN design that has emerged as scientists appropriated commercial off-the-shelf note-taking software and adapted it to their work. Through in-situ observations we analysed the interplay between the technology and emerging practices. Our study reveals a tension that is intrinsic to the digital nature of ELNs: a conflict between the flexibility, fluidity, and low threshold for modifying digital records and the requirement for persistence and consistency. This led to refined requirements and design considerations for ELNs.
23 citations
TL;DR: The use of electronic formats for obtaining, recording, analyzing, and disseminating data is becoming ubiquitous in classrooms, teaching laboratories, research laboratories, and industry as discussed by the authors, and the physical chemistry teaching laboratory provides an excellent opportunity to ensure that upper-division chemistry students gain experience in using electronic means of recording and presenting the results of their experiments.
Abstract: The use of electronic formats for obtaining, recording, analyzing, and disseminating data is becoming ubiquitous in classrooms, teaching laboratories, research laboratories, and industry. The undergraduate physical chemistry teaching laboratory provides an excellent opportunity to ensure that upper-division chemistry students gain experience in using electronic means of recording and presenting the results of their experiments. To facilitate this action, computers are used in as many aspects of the course as possible: obtaining introductory material, preparing pre-lab reports, recording data in a simulated electronic lab notebook, and submitting final lab reports. Since the physical chemistry laboratory is an advanced undergraduate course, the students are also given increased responsibility for the experiment, creating their own procedure from papers, textbooks, and other additional information.
21 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2021 | 6 |
| 2020 | 1 |
| 2019 | 6 |
| 2018 | 3 |
| 2017 | 2 |
| 2016 | 2 |