Mapping the Structure and Evolution of Chemistry Research

How does our collective scholarly knowledge grow over time? What major areas of science exist and how are they interlinked? Which areas are major knowledge producers; which ones are consumers? Computational scientometrics – the application of bibliometric/scientometric methods to large-scale scholarly datasets – and the communication of results via maps of science might help us answer these questions. This paper represents the results of a prototype study that aims to map the structure and evolution of chemistry research over a 30 year time frame. Information from the combined Science (SCIE) and Social Science (SSCI) Citations Indexes from 2002 was used to generate a disciplinary map of 7,227 journals and 671 journal clusters. Clusters relevant to study the structure and evolution of chemistry were identified using JCR categories and were further clustered into 14 disciplines. The changing scientific composition of these 14 disciplines and their knowledge exchange via citation linkages was computed. Major changes on the dominance, influence, and role of Chemistry, Biology, Biochemistry, and Bioengineering over these 30 years are discussed. The paper concludes with suggestions for future work

The Research Space: using the career paths of scholars to predict the evolution of the research output of individuals, institutions, and nations

In recent years scholars have built maps of science by connecting the academic fields that cite each other, are cited together, or that cite a similar literature. But since scholars cannot always publish in the fields they cite, or that cite them, these science maps are only rough proxies for the potential of a scholar, organization, or country, to enter a new academic field. Here we use a large dataset of scholarly publications disambiguated at the individual level to create a map of science-or research space-where links connect pairs of fields based on the probability that an individual has published in both of them. We find that the research space is a significantly more accurate predictor of the fields that individuals and organizations will enter in the future than citation based science maps. At the country level, however, the research space and citations based science maps are equally accurate. These findings show that data on career trajectories-the set of fields that individuals have previously published in-provide more accurate predictors of future research output for more focalized units-such as individuals or organizations-than citation based science maps

Designing algorithms to aid discovery by chemical robots

Recently, automated robotic systems have become very efficient, thanks to improved coupling between sensor systems and algorithms, of which the latter have been gaining significance thanks to the increase in computing power over the past few decades. However, intelligent automated chemistry platforms for discovery orientated tasks need to be able to cope with the unknown, which is a profoundly hard problem. In this Outlook, we describe how recent advances in the design and application of algorithms, coupled with the increased amount of chemical data available, and automation and control systems may allow more productive chemical research and the development of chemical robots able to target discovery. This is shown through examples of workflow and data processing with automation and control, and through the use of both well-used and cutting-edge algorithms illustrated using recent studies in chemistry. Finally, several algorithms are presented in relation to chemical robots and chemical intelligence for knowledge discovery

The Fire and Smoke Model Evaluation Experiment—A Plan for Integrated, Large Fire–Atmosphere Field Campaigns

The Fire and Smoke Model Evaluation Experiment (FASMEE) is designed to collect integrated observations from large wildland fires and provide evaluation datasets for new models and operational systems. Wildland fire, smoke dispersion, and atmospheric chemistry models have become more sophisticated, and next-generation operational models will require evaluation datasets that are coordinated and comprehensive for their evaluation and advancement. Integrated measurements are required, including ground-based observations of fuels and fire behavior, estimates of fire-emitted heat and emissions fluxes, and observations of near-source micrometeorology, plume properties, smoke dispersion, and atmospheric chemistry. To address these requirements the FASMEE campaign design includes a study plan to guide the suite of required measurements in forested sites representative of many prescribed burning programs in the southeastern United States and increasingly common high-intensity fires in the western United States. Here we provide an overview of the proposed experiment and recommendations for key measurements. The FASMEE study provides a template for additional large-scale experimental campaigns to advance fire science and operational fire and smoke models

How do Ontology Mappings Change in the Life Sciences?

Mappings between related ontologies are increasingly used to support data integration and analysis tasks. Changes in the ontologies also require the adaptation of ontology mappings. So far the evolution of ontology mappings has received little attention albeit ontologies change continuously especially in the life sciences. We therefore analyze how mappings between popular life science ontologies evolve for different match algorithms. We also evaluate which semantic ontology changes primarily affect the mappings. We further investigate alternatives to predict or estimate the degree of future mapping changes based on previous ontology and mapping transitions.Comment: Keywords: mapping evolution, ontology matching, ontology evolutio

On spinodal decomposition in alnico---a transmission electron microscopy and atom probe tomography study

Alnico is a prime example of a finely tuned nanostructure whose magnetic properties are intimately connected to magnetic annealing (MA) during spinodal transformation and subsequent lower temperature annealing (draw) cycles. Using a combination of transmission electron microscopy and atom probe tomography, we show how these critical processing steps affect the local composition and nanostructure evolution with impact on magnetic properties. The nearly 2-fold increase of intrinsic coercivity ($H_\text{ci}$) during the draw cycle is not adequately explained by chemical refinement of the spinodal phases. Instead, increased Fe-Co phase ($\alpha_1$) isolation, development of Cu-rich spheres/rods/blades and additional $\alpha_1$ rod precipitation that occurs during the MA and draw, likely play a key role in $H_\text{ci}$ enhancement. Chemical ordering of the Al-Ni-phase ($\alpha_2$) and formation of Ni-rich ($\alpha_3$) may also contribute. Unraveling of the subtle effect of these nano-scaled features is crucial to understanding on how to improve shape anisotropy in alnico magnets

Single-molecule real-time sequencing combined with optical mapping yields completely finished fungal genome

Next-generation sequencing (NGS) technologies have increased the scalability, speed, and resolution of genomic sequencing and, thus, have revolutionized genomic studies. However, eukaryotic genome sequencing initiatives typically yield considerably fragmented genome assemblies. Here, we assessed various state-of-the-art sequencing and assembly strategies in order to produce a contiguous and complete eukaryotic genome assembly, focusing on the filamentous fungus Verticillium dahliae. Compared with Illumina-based assemblies of the V. dahliae genome, hybrid assemblies that also include PacBio- generated long reads establish superior contiguity. Intriguingly, provided that sufficient sequence depth is reached, assemblies solely based on PacBio reads outperform hybrid assemblies and even result in fully assembled chromosomes. Furthermore, the addition of optical map data allowed us to produce a gapless and complete V. dahliae genome assembly of the expected eight chromosomes from telomere to telomere. Consequently, we can now study genomic regions that were previously not assembled or poorly assembled, including regions that are populated by repetitive sequences, such as transposons, allowing us to fully appreciate an organism’s biological complexity. Our data show that a combination of PacBio-generated long reads and optical mapping can be used to generate complete and gapless assemblies of fungal genomes. IMPORTANCE Studying whole-genome sequences has become an important aspect of biological research. The advent of nextgeneration sequencing (NGS) technologies has nowadays brought genomic science within reach of most research laboratories, including those that study nonmodel organisms. However, most genome sequencing initiatives typically yield (highly) fragmented genome assemblies. Nevertheless, considerable relevant information related to genome structure and evolution is likely hidden in those nonassembled regions. Here, we investigated a diverse set of strategies to obtain gapless genome assemblies, using the genome of a typical ascomycete fungus as the template. Eventually, we were able to show that a combination of PacBiogenerated long reads and optical mapping yields a gapless telomere-to-telomere genome assembly, allowing in-depth genome sanalyses to facilitate functional studies into an organism’s biology

The Extraction of Community Structures from Publication Networks to Support Ethnographic Observations of Field Differences in Scientific Communication

The scientific community of researchers in a research specialty is an important unit of analysis for understanding the field specific shaping of scientific communication practices. These scientific communities are, however, a challenging unit of analysis to capture and compare because they overlap, have fuzzy boundaries, and evolve over time. We describe a network analytic approach that reveals the complexities of these communities through examination of their publication networks in combination with insights from ethnographic field studies. We suggest that the structures revealed indicate overlapping sub- communities within a research specialty and we provide evidence that they differ in disciplinary orientation and research practices. By mapping the community structures of scientific fields we aim to increase confidence about the domain of validity of ethnographic observations as well as of collaborative patterns extracted from publication networks thereby enabling the systematic study of field differences. The network analytic methods presented include methods to optimize the delineation of a bibliographic data set in order to adequately represent a research specialty, and methods to extract community structures from this data. We demonstrate the application of these methods in a case study of two research specialties in the physical and chemical sciences.Comment: Accepted for publication in JASIS