Behind every great research project is great data management.

Research data management (RDM) is the cornerstone of a successful research project, and yet it often remains an underappreciated art that gets overlooked in the hustle and bustle of everyday project management even when required by funding bodies. If researchers are to strive for reproducible science that adheres to the principles of FAIR, then they need to manage the data associated with their research projects effectively. It is imperative to plan your RDM strategies early on, and setup your project organisation before embarking on the work. There are several different factors to consider: data management plans, data organisation and storage, publishing and sharing your data, ensuring reproducibility and adhering to data standards. Additionally it is important to reflect upon the ethical implications that might need to be planned for, and adverse issues that may need a mitigation strategy. This short article discusses these different areas, noting some best practices and detailing how to incorporate these strategies into your work. Finally, the article ends with a set of top ten tips for effective research data management.

Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifier.

We present a sequence-to-sequence machine learning model for predicting the IUPAC name of a chemical from its standard International Chemical Identifier (InChI). The model uses two stacks of transformers in an encoder-decoder architecture, a setup similar to the neural networks used in state-of-the-art machine translation. Unlike neural machine translation, which usually tokenizes input and output into words or sub-words, our model processes the InChI and predicts the IUPAC name character by character. The model was trained on a dataset of 10 million InChI/IUPAC name pairs freely downloaded from the National Library of Medicine's online PubChem service. Training took seven days on a Tesla K80 GPU, and the model achieved a test set accuracy of 91%. The model performed particularly well on organics, with the exception of macrocycles, and was comparable to commercial IUPAC name generation software. The predictions were less accurate for inorganic and organometallic compounds. This can be explained by inherent limitations of standard InChI for representing inorganics, as well as low coverage in the training data.

QSAR analysis of substituent effects on tambjamine anion transporters.

The transmembrane anion transport activity of 43 synthetic molecules based on the structure of marine alkaloid tambjamine were assessed in model phospholipid (POPC) liposomes. The anionophoric activity of these molecules showed a parabolic dependence with lipophilicity, with an optimum range for transport efficiency. Using a quantitative structure-transport activity (QSAR) approach it was possible to rationalize these results and to quantify the contribution of lipophilicity to the transport activity of these derivatives. While the optimal value of log P and the curvature of the parabolic dependence is a property of the membrane (and so similar for the different series of substituents) we found that for relatively simple substituents in certain locations on the tambjamine core, hydrophobic interactions clearly dominate, but for others, more specific interactions are present that change the position of the membrane hydrophobicity parabolic envelope.

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.

Cross-cultural similarities and differences in person-body reasoning: experimental evidence from the United Kingdom and Brazilian Amazon.

We report the results of a cross-cultural investigation of person-body reasoning in the United Kingdom and northern Brazilian Amazon (Marajó Island). The study provides evidence that directly bears upon divergent theoretical claims in cognitive psychology and anthropology, respectively, on the cognitive origins and cross-cultural incidence of mind-body dualism. In a novel reasoning task, we found that participants across the two sample populations parsed a wide range of capacities similarly in terms of the capacities' perceived anchoring to bodily function. Patterns of reasoning concerning the respective roles of physical and biological properties in sustaining various capacities did vary between sample populations, however. Further, the data challenge prior ad-hoc categorizations in the empirical literature on the developmental origins of and cognitive constraints on psycho-physical reasoning (e.g., in afterlife concepts). We suggest cross-culturally validated categories of "Body Dependent" and "Body Independent" items for future developmental and cross-cultural research in this emerging area.

Rowers' high: behavioural synchrony is correlated with elevated pain thresholds.

Physical exercise is known to stimulate the release of endorphins, creating a mild sense of euphoria that has rewarding properties. Using pain tolerance (a conventional non-invasive assay for endorphin release), we show that synchronized training in a college rowing crew creates a heightened endorphin surge compared with a similar training regime carried out alone. This heightened effect from synchronized activity may explain the sense of euphoria experienced during other social activities (such as laughter, music-making and dancing) that are involved in social bonding in humans and possibly other vertebrates.