eScience Infrastructures in Physical Chemistry.

As the volume of data associated with scientific research has exploded over recent years, the use of digital infrastructures to support this research and the data underpinning it has increased significantly. Physical chemists have been making use of eScience infrastructures since their conception, but in the last five years their usage has increased even more. While these infrastructures have not greatly affected the chemistry itself, they have in some cases had a significant impact on how the research is undertaken. The combination of the human effort of collaboration to create open source software tools and semantic resources, the increased availability of hardware for the laboratories, and the range of data management tools available has made the life of a physical chemist significantly easier. This review considers the different aspects of eScience infrastructures and explores how they have improved the way in which we can conduct physical chemistry research.

Electronic lab notebooks: can they replace paper?

Despite the increasingly digital nature of society there are some areas of research that remain firmly rooted in the past; in this case the laboratory notebook, the last remaining paper component of an experiment. Countless electronic laboratory notebooks (ELNs) have been created in an attempt to digitise record keeping processes in the lab, but none of them have become a 'key player' in the ELN market, due to the many adoption barriers that have been identified in previous research and further explored in the user studies presented here. The main issues identified are the cost of the current available ELNs, their ease of use (or lack of it) and their accessibility issues across different devices and operating systems. Evidence suggests that whilst scientists willingly make use of generic notebooking software, spreadsheets and other general office and scientific tools to aid their work, current ELNs are lacking in the required functionality to meet the needs of the researchers. In this paper we present our extensive research and user study results to propose an ELN built upon a pre-existing cloud notebook platform that makes use of accessible popular scientific software and semantic web technologies to help overcome the identified barriers to adoption.

Effects of using structured templates for recalling chemistry experiments.

BACKGROUND: The way that we recall information is dependent upon both the knowledge in our memories and the conditions under which we recall the information. Electronic Laboratory Notebooks can provide a structured interface for the capture of experiment records through the use of forms and templates. These templates can be useful by providing cues to help researchers to remember to record particular aspects of their experiment, but they may also constrain the information that is recorded by encouraging them to record only what is asked for. It is therefore unknown whether using structured templates for capturing experiment records will have positive or negative effects on the quality and usefulness of the records for assessment and future use. In this paper we report on the results of a set of studies investigating the effects of different template designs on the recording of experiments by undergraduate students and academic researchers. RESULTS: The results indicate that using structured templates to write up experiments does make a significant difference to the information that is recalled and recorded. These differences have both positive and negative effects, with templates prompting the capture of specific information that is otherwise forgotten, but also apparently losing some of the personal elements of the experiment experience such as observations and explanations. Other unexpected effects were seen with templates that can change the information that is captured, but also interfere with the way an experiment is conducted. CONCLUSIONS: Our results showed that using structured templates can improve the completeness of the experiment context information captured but can also cause a loss of personal elements of the experiment experience when compared with allowing the researcher to structure their own record. The results suggest that interfaces for recording information about chemistry experiments, whether paper-based questionnaires or templates in Electronic Laboratory Notebooks, can be an effective way to improve the quality of experiment write-ups, but that care needs to be taken to ensure that the correct cues are provided.Graphical abstractScientists have traditionally recorded their research in paper notebooks, a format that provides great flexibility for capturing information. In contrast, Electronic Laboratory Notebooks frequently make use of forms or structured templates for capturing experiment records. Structured templates can provide cues that can improve record quality by increasing the amount of information captured and encouraging consistency. However, using the wrong cues can lead to a loss of personal elements of the experiment experience and frustrate users. This image shows two participants from one of our studies recording their experiment using a computer-based template.

Experiences with a researcher-centric ELN.

Electronic Laboratory Notebooks (ELNs) are progressively replacing traditional paper books in both commercial research establishments and academic institutions. University researchers require specific features from ELNs, given the need to promote cross-institutional collaborative working, to enable the sharing of procedures and results, and to facilitate publication. The LabTrove ELN, which we use as our exemplar, was designed to be researcher-centric (i.e., not only aimed at the individual researcher's basic needs rather than to a specific institutional or subject or disciplinary agenda, but also able to be tailored because it is open source). LabTrove is being used in a heterogeneous set of academic laboratories, for a range of purposes, including analytical chemistry, X-ray studies, drug discovery and a biomaterials project. Researchers use the ELN for recording experiments, preserving data collected, and for project coordination. This perspective article describes the experiences of those researchers from several viewpoints, demonstrating how a web-based open source electronic notebook can meet the diverse needs of academic researchers.

Creating context for the experiment record. User-defined metadata: investigations into metadata usage in the LabTrove ELN.

The drive toward more transparency in research, the growing willingness to make data openly available, and the reuse of data to maximize the return on research investment all increase the importance of being able to find information and make links to the underlying data. The use of metadata in Electronic Laboratory Notebooks (ELNs) to curate experiment data is an essential ingredient for facilitating discovery. The University of Southampton has developed a Web browser-based ELN that enables users to add their own metadata to notebook entries. A survey of these notebooks was completed to assess user behavior and patterns of metadata usage within ELNs, while user perceptions and expectations were gathered through interviews and user-testing activities within the community. The findings indicate that while some groups are comfortable with metadata and are able to design a metadata structure that works effectively, many users are making little attempts to use it, thereby endangering their ability to recover data in the future. A survey of patterns of metadata use in these notebooks, together with feedback from the user community, indicated that while a few groups are comfortable with metadata and are able to design a metadata structure that works effectively, many users adopt a "minimum required" approach to metadata. To investigate whether the patterns of metadata use in LabTrove were unusual, a series of surveys were undertaken to investigate metadata usage in a variety of platforms supporting user-defined metadata. These surveys also provided the opportunity to investigate whether interface designs in these other environments might inform strategies for encouraging metadata creation and more effective use of metadata in LabTrove.

Laboratory notebooks in the digital era: the role of ELNs in record keeping for chemistry and other sciences.

Egyptian evidence of scientific records dates back almost 50 centuries. In more recent times da Vinci and Faraday provide role models for scrupulous recording of ideas, observations, and conclusions. Their medium was paper, but despite the quality of their notebooks, we cannot turn the clock back. Our primary purpose is to review the influences of the digital era on scientific record keeping. We examine the foundations of the emerging opportunities for preserving and curating electronic records focussing on electronic laboratory notebooks (ELNs), with an emphasis on their characteristics and usability.