SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories

Abstract

The SPECTRa (Submission, Preservation and Exposure of Chemistry Teaching and Research Data) project has investigated the practices of chemists in archiving and disseminating primary chemical data from academic research laboratories. To redress the loss of the large amount of data never archived or disseminated, we have developed software for data publication into departmental and institutional Open Access digital repositories (DSpace). Data adhering to standard formats in selected disciplines (crystallography, NMR, computational chemistry) is transformed to XML (CML, Chemical Markup Language) which provides added validation. Context-specific chemical metadata and persistent Handle identifiers are added to enable long-term data reuse. It was found essential to provide an embargo mechanism, and policies for operating this and other processes are presented.

Should All Lab Books Be Treated as Vital Records? An Investigation into the Use of Lab Books by Research Scientists

“…Some other work was more 'blue sky' however, but still the scientists -except one -seemed to have no desire to make their work more widely known until formal publication. This behaviour is very similar to that found by Downing et al (2008) that scientists (in chemistry, in this case) are very reluctant to allow immediate open access to research results, only allowing close colleagues to see results prior to publication. Data-sets are generally accepted by university archives so why not the accompanying notebooks?…”

A metadata-driven approach to data repository design

“…Although collections have been a feature of early repositories such as DSpace, relatively little use has been made of them. We first identified the need for such structures from our early project [5] involving individual deposition of >168,000 items. This was deemed necessary since we considered that each item would benefit from having its own unique metadata descriptors, but within the context of a complete collection described using separate metadata.…”

“…Metadata describing the deposited material is supplied to DataCite and a DOI is returned. An early example of such research data management is illustrated by a DSpace-based project to produce and then 10 years later to curate a library of quantum-mechanically-optimised molecular coordinates derived from a computable subset of the National Cancer Institutes (NCI) collection of small molecules [5]. One feature of the curation phase [6] of the project aimed to explore the capabilities of the DataCite metadata schemas to improve the discoverability of the deposited data.…”

Semantic Support for Recording Laboratory Experimental Metadata: A Study in Food Chemistry

“…Powerful computing infrastructures have become a necessity to keep pace with the expanding volume of data and to retain control of the results. However, a survey by Downing et al, 2008 in the chemistry lab at Cambridge Imperial College, shows that most researchers make their notes on paper. In addition, they keep data on disparate systems that are linked to specific equipment.…”

“…They preserve the resulting documents on a variety of computing platforms and systems. These files are in many cases not interpretable for others because of the quality of the descriptions [4]. This leads to data loss and confusion for scientists who need to understand the experimental results and interpret how they were created.…”