2023
DOI: 10.1002/anie.202302971
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Achieving Digital Catalysis: Strategies for Data Acquisition, Storage and Use

Abstract: Heterogeneous catalysis is an important area of research that generates data as intricate as the phenomenon itself. Complexity is inherently coupled to the function of the catalyst and advance in knowledge can only be achieved if this complexity is adequately captured and accounted for. This requires integration of experiment and theory, high data quality and quality control, close interdisciplinary collaboration, and sharing of data and metadata, which is facilitated by the application of joint data managemen… Show more

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Cited by 17 publications
(14 citation statements)
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“…Though the above enterprise presents valuable information to synthesis experts for informed decision-making during the experimental planning stages, we realize that the seamless automation of text-mined synthetic protocols to create comprehensive SAC repositories or databases is far from realization and requires extensive manual intervention. We highlight and attribute this limitation to the absence of uniform data presentation and lack of standards in writing protocols 6 , 44 , 45 . This discrepancy consumes valuable time and introduces the risk of misinterpretation and inaccuracies in the process.…”
Section: Resultsmentioning
confidence: 99%
“…Though the above enterprise presents valuable information to synthesis experts for informed decision-making during the experimental planning stages, we realize that the seamless automation of text-mined synthetic protocols to create comprehensive SAC repositories or databases is far from realization and requires extensive manual intervention. We highlight and attribute this limitation to the absence of uniform data presentation and lack of standards in writing protocols 6 , 44 , 45 . This discrepancy consumes valuable time and introduces the risk of misinterpretation and inaccuracies in the process.…”
Section: Resultsmentioning
confidence: 99%
“…To this extent, Electronic Laboratory Notebooks (ELNs) are being developed to meet the specific requirements of the catalysis community to efficiently document, archive and extract information across various stages of catalysis research, especially the data pertaining to catalyst‐synthesis and characterization [29] . A recent paper by Marshall et al [30] . introduced the AC/CatLab data archive as a data management strategy that prioritizes automation while integrating ELN functionalities with data archival processes.…”
Section: Data Archival and Reusementioning
confidence: 99%
“…For instance, researchers can utilize the characterization workflow shown in Figure b to measure critical descriptors of catalytic performance with complementary techniques and confirm the observed trends. Researchers are also referred to data acquisition, storage, and use guidelines . Lastly, exercise caution when extrapolating results, as predictions for one set of materials may not apply to others, necessitating further experimental validation.…”
Section: Perspectives and Research Directionsmentioning
confidence: 99%