Jeremy G. Frey
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View article: Exploring the role of large language models in the scientific method: from hypothesis to discovery
Exploring the role of large language models in the scientific method: from hypothesis to discovery Open
We review how Large Language Models (LLMs) are redefining the scientific method and explore their potential applications across different stages of the scientific cycle, from hypothesis testing to discovery. We conclude that, for LLMs to s…
View article: Speculative methods for exploring data ethics in food systems
Speculative methods for exploring data ethics in food systems Open
This paper explores using design methods to examine ethical challenges in complex systems, specifically relating to technology design, policy, and governance surrounding new forms of data sharing and collaboration in food supply chains. In…
View article: Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges
Reusing Chemical Data Across Disciplines: Initiatives and Common Challenges Open
This work discusses reuse of chemical data across disciplines and the role of various data initiatives and projects including PARC, NORMAN-SLE, MassBank, WorldFAIR, PSDI and NFDI4Chem to facilitate increased data sharing. Improved machine-…
View article: Reactive Stroma and Acinar Morphology in Prostate Cancer: Implications for Progression and Prognostic Assessment
Reactive Stroma and Acinar Morphology in Prostate Cancer: Implications for Progression and Prognostic Assessment Open
Introduction Prostate cancer (PC) remains a significant global health concern, with prognostic assessments largely reliant on the Gleason Classification System. While it has proven effective, subjectivity in interpretation persists, prompt…
View article: Blockchain Technology and its Use Along the Scientific Research Workflow
Blockchain Technology and its Use Along the Scientific Research Workflow Open
At the Council meeting held during the 2019 World Chemistry Congress in Paris, a representative from one of IUPAC’s National Adhering Organizations raised the question “What is Blockchain Technology?” They went on to say that both “Blockch…
View article: Connecting Infrastructures: The Physical Sciences Data Infrastructure (PSDI) in the UK
Connecting Infrastructures: The Physical Sciences Data Infrastructure (PSDI) in the UK Open
In this presentation we discuss the activities undertaken in the UK through the Physical Sciences Data Infrastructure (PSDI) initiative, part of the wider Digital Research Infrastructure (DRI) Programme. We will present the aims of the PSD…
View article: Frontmatter
Frontmatter Open
Synthesis and structural analysis of D-fructofuranosylated compounds for
View article: The Future of Fundamental Science Led by Generative Closed-Loop Artificial Intelligence
The Future of Fundamental Science Led by Generative Closed-Loop Artificial Intelligence Open
Recent advances in machine learning and AI, including Generative AI and LLMs, are disrupting technological innovation, product development, and society as a whole. AI's contribution to technology can come from multiple approaches that requ…
View article: Decarbonising our food systems: contextualising digitalisation for net zero
Decarbonising our food systems: contextualising digitalisation for net zero Open
The food system is undergoing a digital transformation that connects local and global supply chains to address economic, environmental, and societal drivers. Digitalisation enables firms to meet sustainable development goals (SDGs), addres…
View article: Physical Sciences Data Infrastructure Phase 1 Pilot Report
Physical Sciences Data Infrastructure Phase 1 Pilot Report Open
Through broad engagement with researchers and infrastructure providers, the Physical Sciences Data Infrastructure pilot elaborated a vision for how the physical sciences can transition to become a fully-connected, digitally-enabled discipl…
View article: Reflexive governance architectures: Considering the ethical implications of autonomous technology adoption in food supply chains
Reflexive governance architectures: Considering the ethical implications of autonomous technology adoption in food supply chains Open
Background: The application of autonomous technology in food supply chains gives rise to a number of ethical considerations associated with the interaction between human and technology, human-technology-plant and human-technology-animal. T…
View article: Digital research environments: a requirements analysis
Digital research environments: a requirements analysis Open
Physical science depends on historical records as well as new ideas, results, and opportunities.
View article: Ethics by design: Responsible research & innovation for AI in the food sector
Ethics by design: Responsible research & innovation for AI in the food sector Open
Here we reflect on how a multi-disciplinary working group explored the ethical complexities of the use of new technologies for data sharing in the food supply chain. We used a three-part process of varied design methods, which included col…
View article: The units of rate constants in chemical kinetics
The units of rate constants in chemical kinetics Open
This short article discusses the units of rate constants as used in chemical kinetics and, in particular, the aspect of non-integral powers of base units, which some might find unusual for units in the SI system. In many ways the fact that…
View article: Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)
Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021) Open
This article discusses the ways of linking physical objects to digital information relevant to chemical entities, specifically those that can be described by the use of the IUPAC International Chemical Identifier (InChI). It makes recommen…
View article: PSDI Case Study 6: Process Recording and Digital Research Notebooks
PSDI Case Study 6: Process Recording and Digital Research Notebooks Open
Report from Case Study 6 of the Physical Sciences Data Infrastructure (PSDI) pilot phase. The main aims of this case study were to: Assess process recording requirements and the associated digital landscape, Investigate Digital Research No…
View article: PSDI Case Study 7: Data trust, sharing & preservation
PSDI Case Study 7: Data trust, sharing & preservation Open
Report from Case Study 7 of the Physical Sciences Data Infrastructure (PSDI) pilot phase. The preliminary aim of Case Study 7 was “Explore data trust and sharing framework for applicability to PSDI and develop recommendations for preservat…
View article: Robustness under parameter and problem domain alterations of Bayesian optimisation methods for chemical reactions
Robustness under parameter and problem domain alterations of Bayesian optimisation methods for chemical reactions Open
Chemical reaction optimisation concerns the discovery of reaction conditions that provide the best percentage yield of the target product. The space of possible reaction conditions is too large to search in full, so identifying a globally …
View article: The 2021 IUPAC World Chemistry Leadership Meeting
The 2021 IUPAC World Chemistry Leadership Meeting Open
The 2021 IUPAC World Chemistry Leadership Meeting (WCLM) was more than a year in the making and it was quite a roller coaster ride. Originally planned as a traditional in-person meeting, the pandemic required that the entire IUPAC World Ch…
View article: Artificial intelligence and ethics within the food sector: Developing a common language for technology adoption across the supply chain
Artificial intelligence and ethics within the food sector: Developing a common language for technology adoption across the supply chain Open
Background: The use of artificial intelligence (AI) is growing in food supply chains. The ethical language associated with food supply and technology is contextualised and framed by the meaning given to it by stakeholders. Failure to diffe…