From Platform to Knowledge Graph: Evolution of Laboratory Automation

Bai, Jiaru; Cao, Liwei; Mosbach, Sebastian; Akroyd, Jethro; Lapkin, Alexei A.; Kraft, Markus

doi:10.1021/jacsau.1c00438

Cited by 65 publications

(87 citation statements)

References 154 publications

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“…To date, processes involving one-pot, multistep reactions have been developed empirically. Discovery of new processes may be accelerated by machine learning tools [ 145 ]. Recently, there has been a growing body of work concerning automatic extraction of chemical reactions and experimental synthetic procedures from unstructured text using natural language processing [ 146 , 147 ].…”

Section: Multistep One-pot Reactionsmentioning

confidence: 99%

Cascade Processes with Micellar Reaction Media: Recent Advances and Future Directions

Tang

McInnes

2022

Molecules

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Reducing the use of solvents is an important aim of green chemistry. Using micelles self-assembled from amphiphilic molecules dispersed in water (considered a green solvent) has facilitated reactions of organic compounds. When performing reactions in micelles, the hydrophobic effect can considerably accelerate apparent reaction rates, as well as enhance selectivity. Here, we review micellar reaction media and their potential role in sustainable chemical production. The focus of this review is applications of engineered amphiphilic systems for reactions (surface-active ionic liquids, designer surfactants, and block copolymers) as reaction media. Micelles are a versatile platform for performing a large array of organic chemistries using water as the bulk solvent. Building on this foundation, synthetic sequences combining several reaction steps in one pot have been developed. Telescoping multiple reactions can reduce solvent waste by limiting the volume of solvents, as well as eliminating purification processes. Thus, in particular, we review recent advances in “one-pot” multistep reactions achieved using micellar reaction media with potential applications in medicinal chemistry and agrochemistry. Photocatalyzed reactions in micellar reaction media are also discussed. In addition to the use of micelles, we emphasize the process (steps to isolate the product and reuse the catalyst).

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Section: Multistep One-pot Reactionsmentioning

confidence: 99%

Cascade Processes with Micellar Reaction Media: Recent Advances and Future Directions

Tang

McInnes

2022

Molecules

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“…Among the existing chemical ontologies, for which a recent review was carried out by Pachl et al [ 14 ], we may highlight ChEBI, for molecules of biological interest [ 15 ], CHMO, for the formalization of methods in experimental chemistry [ 16 ], RXNO, for conceptualizing chemical reactions [ 17 ] or OntoKin [ 18 ], for kinetic studies on mechanisms. There is a remarkable multiscale nature in the current chemical ontology ecosystem, from very low-level descriptions of phenomena, like in the reaction representations developed by Shankar and collaborators [ 19 – 21 ], describing up to the electron shells of atoms, to developments oriented to full laboratory automations as proposed by Kraft et al [ 22 ] or the more general information-driven approach of the CHEMINF ontology for cheminformatics [ 23 , 24 ].…”

Section: Introductionmentioning

confidence: 99%

Chemical reaction network knowledge graphs: the OntoRXN ontology

Garay-Ruiz

Bó

2022

J Cheminform

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The organization and management of large amounts of data has become a major point in almost all areas of human knowledge. In this context, semantic approaches propose a structure for the target data, defining ontologies that state the types of entities on a certain field and how these entities are interrelated. In this work, we introduce OntoRXN, a novel ontology describing the reaction networks constructed from computational chemistry calculations. Under our paradigm, these networks are handled as undirected graphs, without assuming any traversal direction. From there, we propose a core class structure including reaction steps, network stages, chemical species, and the lower-level entities for the individual computational calculations. These individual calculations are founded on the OntoCompChem ontology and on the ioChem-BD database, where information is parsed and stored in CML format. OntoRXN is introduced through several examples in which knowledge graphs based on the ontology are generated for different chemical systems available on ioChem-BD. Finally, the resulting knowledge graphs are explored through SPARQL queries, illustrating the power of the semantic approach to standardize the analysis of intricate datasets and to simplify the development of complex workflows. Graphical Abstract

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“…As a new type of semantic network analysis technology, knowledge graph connects all knowledge points in series through the correlation between things, displays them in the form of graphs with di erent structures, and has signi cant information analysis capabilities [5][6][7]. In this paper, the construction of an intelligent power marketing audit model based on knowledge graph is introduced by taking the copychecking and collection business with a large business volume in the marketing audit work as an example.…”

Section: Introductionmentioning

confidence: 99%

Research on Intelligent Power Marketing Inspection Model Based on Knowledge Graph

Wang

Chen

Wang

et al. 2022

Scientific Programming

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The traditional topic-based auditing model lacks the ability of multi-object and multi-abnormal correlation auditing, which makes it impossible to solve the multi-scenario and multi-factor correlation-based auditing problem. This paper designs an intelligent power marketing audit model based on a knowledge graph. First, an entity identification and relationship extraction method for power marketing business based on NLP (natural language processing) and sequence annotation technology is proposed, and the description content is imported into the knowledge graph database; then, semantic disambiguation and knowledge are carried out by using bidirectional encoder representation from transformers (BERT). Link to build a knowledge map of business audit rules: Finally, an experimental analysis is carried out by taking the copying and receiving business with a large business volume in the marketing audit work as an example, and it is verified that the proposed model can effectively improve the information analysis ability and the audit accuracy of the audit work.

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From Platform to Knowledge Graph: Evolution of Laboratory Automation

Cited by 65 publications

References 154 publications

Cascade Processes with Micellar Reaction Media: Recent Advances and Future Directions

Cascade Processes with Micellar Reaction Media: Recent Advances and Future Directions

Chemical reaction network knowledge graphs: the OntoRXN ontology

Research on Intelligent Power Marketing Inspection Model Based on Knowledge Graph

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