This essay discusses some of the considerations that led to the founding of the CODATA Data Science Journal. Three factors were most relevant to the founding. First, there was a need to have a more ...formal publication mechanism for the papers given at the biennial CODATA International Conferences. Second, there was a pressing need for data science advancements made in one area of scientific data work to be shared with other scientific disciplines. Lastly the increasing number of scientists interested in data, throughout science, and throughout the world, required a more convenient publication outlet. Thus arose the Data Science Journal.
Nanoparticle zeta-potentials are relatively easy to measure, and have consistently been proposed in guidance documents as a particle property that must be included for complete nanoparticle ...characterization. There is also an increasing interest in integrating data collected on nanomaterial properties and behavior measured in different systems (
e.g. in vitro
assays, surface water, soil) to identify the properties controlling nanomaterial fate and effects, to be able to integrate and reuse datasets beyond their original intent, and ultimately to predict behaviors of new nanomaterials based on their measured properties (
i.e.
read across), including zeta-potential. Several confounding factors pose difficulty in taking, integrating and interpreting this measurement consistently. Zeta-potential is a modeled quantity determined from measurements of the electrophoretic mobility in a suspension, and its value depends on the nanomaterial properties, the solution conditions, and the theoretical model applied. The ability to use zeta-potential as an explanatory variable for measured behaviors in different systems (or potentially to predict specific behaviors) therefore requires robust reporting with relevant meta-data for the measurement conditions and the model used to convert mobility measurements to zeta-potentials. However, there is currently no such standardization for reporting in the nanoEHS literature. The objective of this tutorial review is to familiarize the nanoEHS research community with the zeta-potential concept and the factors that influence its calculated value and interpretation, including the effects of adsorbed macromolecules. We also provide practical guidance on the precision of measurement, interpretation of zeta-potential as an explanatory variable for processes of interest (
e.g.
toxicity, environmental fate), and provide advice for addressing common challenges associated with making meaningful zeta-potential measurements using commercial instruments. Finally, we provide specific guidance on the parameters that need to be reported with zeta-potential measurements to maximize interpretability and to support scientific synthesis across data sets.
Nanoparticle zeta potentials are easy to measure and proposed as a required property for complete nanoparticle characterization, but relevant metadata must be reported with zeta potential to be scientifically useful.
Providing better availability to materials data has recently gained new momentum. Many successes abound—large numbers of individual materials databases exist, powerful modeling and data analysis ...approaches have been developed, and Web-based technologies are available. At the same time, challenges remain: one-stop access is lacking, use of multiple databases at the same time is virtually impossible, using shared data is difficult, and understanding data quality is very hard. In this paper, we review the successes and challenges of accessing digital materials data, especially as new initiatives are starting. We also identify insights from previous work that provide guidance to future progress, including adherence to the FAIR (Findability, Accessibility, Interoperability, and Reusability) principles, in achieving this dream.
The emergence of nanoinformatics as a key component of nanotechnology and nanosafety assessment for the prediction of engineered nanomaterials (NMs) properties, interactions, and hazards, and for ...grouping and read-across to reduce reliance on animal testing, has put the spotlight firmly on the need for access to high-quality, curated datasets. To date, the focus has been around what constitutes data quality and completeness, on the development of minimum reporting standards, and on the FAIR (findable, accessible, interoperable, and reusable) data principles. However, moving from the theoretical realm to practical implementation requires human intervention, which will be facilitated by the definition of clear roles and responsibilities across the complete data lifecycle and a deeper appreciation of what metadata is, and how to capture and index it. Here, we demonstrate, using specific worked case studies, how to organise the nano-community efforts to define metadata schemas, by organising the data management cycle as a joint effort of all players (data creators, analysts, curators, managers, and customers) supervised by the newly defined role of data shepherd. We propose that once researchers understand their tasks and responsibilities, they will naturally apply the available tools. Two case studies are presented (modelling of particle agglomeration for dose metrics, and consensus for NM dissolution), along with a survey of the currently implemented metadata schema in existing nanosafety databases. We conclude by offering recommendations on the steps forward and the needed workflows for metadata capture to ensure FAIR nanosafety data.
Introduction:
Significant progress has been made in terms of best practice in research data management for nanosafety. Some of the underlying approaches to date are, however, overly focussed on the ...needs of specific research projects or aligned to a single data repository, and this “silo” approach is hampering their general adoption by the broader research community and individual labs.
Methods:
State-of-the-art data/knowledge collection, curation management FAIrification, and sharing solutions applied in the nanosafety field are reviewed focusing on unique features, which should be generalised and integrated into a functional FAIRification ecosystem that addresses the needs of both data generators and data (re)users.
Results:
The development of data capture templates has focussed on standardised single-endpoint Test Guidelines, which does not reflect the complexity of real laboratory processes, where multiple assays are interlinked into an overall study, and where non-standardised assays are developed to address novel research questions and probe mechanistic processes to generate the basis for read-across from one nanomaterial to another. By focussing on the needs of data providers and data users, we identify how existing tools and approaches can be re-framed to enable “on-the-fly” (meta) data definition, data capture, curation and FAIRification, that are sufficiently flexible to address the complexity in nanosafety research, yet harmonised enough to facilitate integration of datasets from different sources generated for different research purposes. By mapping the available tools for nanomaterials safety research (including nanomaterials characterisation, nonstandard (mechanistic-focussed) methods, measurement principles and experimental setup, environmental fate and requirements from new research foci such as safe and sustainable by design), a strategy for integration and bridging between silos is presented. The NanoCommons KnowledgeBase has shown how data from different sources can be integrated into a one-stop shop for searching, browsing and accessing data (without copying), and thus how to break the boundaries between data silos.
Discussion:
The next steps are to generalise the approach by defining a process to build consensus (meta)data standards, develop solutions to make (meta)data more machine actionable (on the fly ontology development) and establish a distributed FAIR data ecosystem maintained by the community beyond specific projects. Since other multidisciplinary domains might also struggle with data silofication, the learnings presented here may be transferrable to facilitate data sharing within other communities and support harmonization of approaches across disciplines to prepare the ground for cross-domain interoperability.
Fundamental in building any materials database is the capability to describe the materials whose data are contained therein accurately. While many systems exist for describing traditional materials, ...such as metals, polymers, ceramics, and others, the evolving field of nanotechnology presents new challenges. In this paper, we define the goals of a materials description system and the information categories used to describe traditional materials. We then discuss the challenges presented by materials on the nanoscale and suggest ways of overcoming those challenges.
Several challenges are involved in developing and maintaining materials property databases, including improvements in measurement procedures, the changing nature of materials, access to proprietary ...data on new materials, and the need for quality evaluation. In this paper we discuss each of these issues and their impact on the availability of high quality material property data, using ceramics as an example material.
Background Total knee arthroplasty (TKA) is a common surgical treatment for arthritis. In the event of bilateral knee symptoms, a patient may elect for bilateral TKA (BTKA) under 1 anesthetic or 2 ...separate unilateral TKAs (UTKA). Controversy exists in the literature regarding the safety of BTKA versus UTKA. We compared the rate of major intraoperative and postoperative complications for BTKA versus UTKA at a high-volume community hospital. Methods We compared 373 patients who underwent BTKA with 966 who underwent UTKA between May 2008 and May 2011. Health records were used to determine patient characteristics and major intraoperative and postoperative complications. The BTKA and UTKA cohorts were matched for demographic characteristics and comorbidities with the exception of previous transient ischemic attack and previous knee surgery (UTKA > BTKA). Results Rates of intraoperative and postoperative complications, including cardiovascular, thromboembolic and neurologic complications; deep wound infections; and mortality, did not differ significantly between groups. Bilateral TKA was associated with a greater proportion of patients requiring blood transfusion than UTKA (29.8% v. 8.9%, p < 0.001). Among those transfused, there was no significant difference between the groups in the mean number of units required (1.72 ± 0.77 v. 1.53 ± 0.85 units, p = 0.68). Conclusion Bilateral TKA was not associated with statistically greater rates of intra-operative and postoperative complications than UTKA, barring the proportion of patients requiring transfusion. Our results support the use of BTKA to treat bilateral knee arthritis in a high-volume community hospital setting.
Nanotechnology is of increasing significance. Curation of nanomaterial data into electronic databases offers opportunities to better understand and predict nanomaterials' behaviour. This supports ...innovation in, and regulation of, nanotechnology. It is commonly understood that curated data need to be sufficiently complete and of sufficient quality to serve their intended purpose. However, assessing data completeness and quality is non-trivial in general and is arguably especially difficult in the nanoscience area, given its highly multidisciplinary nature. The current article, part of the Nanomaterial Data Curation Initiative series, addresses how to assess the completeness and quality of (curated) nanomaterial data. In order to address this key challenge, a variety of related issues are discussed: the meaning and importance of data completeness and quality, existing approaches to their assessment and the key challenges associated with evaluating the completeness and quality of curated nanomaterial data. Considerations which are specific to the nanoscience area and lessons which can be learned from other relevant scientific disciplines are considered. Hence, the scope of this discussion ranges from physicochemical characterisation requirements for nanomaterials and interference of nanomaterials with nanotoxicology assays to broader issues such as minimum information checklists, toxicology data quality schemes and computational approaches that facilitate evaluation of the completeness and quality of (curated) data. This discussion is informed by a literature review and a survey of key nanomaterial data curation stakeholders. Finally, drawing upon this discussion, recommendations are presented concerning the central question: how should the completeness and quality of curated nanomaterial data be evaluated?
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