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• Review Article
• Published: 23 April 2024

Embracing data science in catalysis research

• Manu Suvarna   ORCID: orcid.org/0000-0003-0927-0579 1 &
• Javier Pérez-Ramírez   ORCID: orcid.org/0000-0002-5805-7355 1  

Nature Catalysis ( 2024 ) Cite this article

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• Biocatalysis
• Cheminformatics
• Computational science
• Heterogeneous catalysis
• Homogeneous catalysis

Accelerating catalyst discovery and development is of paramount importance in addressing the global energy, sustainability and healthcare demands. The past decade has witnessed significant momentum in harnessing data science concepts in catalysis research to aid the aforementioned cause. Here we comprehensively review how catalysis practitioners have leveraged data-driven strategies to solve complex challenges across heterogeneous, homogeneous and enzymatic catalysis. We delineate all studies into deductive or inductive modes, and statistically infer the prevalence of catalytic tasks, model reactions, data representations and choice of algorithms. We highlight frontiers in the field and knowledge transfer opportunities among the catalysis subdisciplines. Our critical assessment reveals a glaring gap in data science exploration in experimental catalysis, which we bridge by elaborating on four pillars of data science, namely descriptive, predictive, causal and prescriptive analytics. We advocate their adoption into routine experimental workflows and underscore the importance of data standardization to spur future research in digital catalysis.

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Acknowledgements

This study was created as part of NCCR Catalysis (grant no. 180544), a National Centre of Competence in Research funded by the Swiss National Science Foundation. We thank C. Ko, M. E. Usteri, T. Zou and P. Preikschas for fruitful discussions on the manuscript and help with illustrations.

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M.S. and J.P.-R. conceived the project. M.S. led the data collection and analysis efforts, and wrote the manuscript. J.P.-R. supervised the project, wrote the manuscript, and managed resources and funding. Both authors provided input to the manuscript and approved the final version.

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41929_2024_1150_moesm2_esm.xlsx.

Source Data Fig. 1a Raw data for creating timeline plot of research trends in data-driven catalysis. Source Data Fig. 1c Raw data for creating alluvial plots linking catalysis subdisciplines with different tasks and modes. Source Data Fig. 2a Raw data for network plot mapping relations of deductive tasks based on catalysis type. Source Data Fig. 2b Raw data for network plot mapping relations of deductive tasks based on driving. Source Data Fig. 4 Raw data for establishing structure-property-performance relations through ML.

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Suvarna, M., Pérez-Ramírez, J. Embracing data science in catalysis research. Nat Catal (2024). https://doi.org/10.1038/s41929-024-01150-3

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DOI : https://doi.org/10.1038/s41929-024-01150-3

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Catalysis Science & Technology

Synthesis of a sacubitril precursor via the construction of one-pot chemoenzymatic cascades †.

* Corresponding authors

a School of Pharmacy, Changzhou University, Changzhou 213164, Jiangsu, P. R. China E-mail: [email protected]

b Tianjin Institute of Industrial Biotechnology, Chinese Academy of Sciences, Tianjin 300308, P. R. China E-mail: [email protected]

c Key Laboratory of Engineering Biology for Low-Carbon Manufacturing, Chinese Academy of Sciences, 32 West 7th Avenue, Tianjin Airport Economic Area, Tianjin 300308, P. R. China

d National Innovation Center for Synthetic Biotechnology, 32 West 7th Avenue, Tianjin 300308, P. R. China

Enzymatic cascade synthesis of valuable chiral pharmaceutical intermediates has attracted attention owing to efficient and environmentally friendly routes. Currently, the synthesis of a key precursor of sacubitril valsartan sodium hydrate LCZ696 proceeds via separate steps of metal-catalyzed asymmetric hydrogenation and enzymatic transamination. Herein, we present a one-pot enzymatic cascade strategy for the construction of two chiral centers without the separation of intermediates. Upon enzyme discovery and identification, an ene-reductase Go ER from Gluconobacter oxydans was incorporated in one-pot cascades with enzymatic transamination. Three different biocatalytic cascades were developed, utilizing whole cells co-expressing two enzymes, a mixture of whole cells expressing a single enzyme, and purified enzymes, affording a key intermediate in up to 87% yield and 99% de. More importantly, the scale-up preparation afforded 68.5% isolated yield with excellent diastereoselectivity. This study not only offers a sustainable alternative but also paves the way for the scalable production of a key sacubitril precursor.

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Synthesis of a sacubitril precursor via the construction of one-pot chemoenzymatic cascades

L. Chen, G. Qu, Z. Cai, B. Yuan and Z. Sun, Catal. Sci. Technol. , 2024, Advance Article , DOI: 10.1039/D4CY00145A

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Structure and Properties of Dysprosium Titanate Powder Produced by the Mechanochemical Method

• Production Processes and Properties of Powders
• Published: 19 June 2016
• Volume 59 , pages 304–310, ( 2018 )

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• Zh. V. Eremeeva 1 ,
• V. S. Panov 1 ,
• L. V. Myakisheva 1 ,
• A. N. Lizunov 2 ,
• A. A. Nepapushev 1 ,
• D. A. Sidorenko 1 ,
• A. V. Pavlik 1 &
• E. V. Apostolova 1  

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The structure and main physicochemical properties of dysprosium titanate powders prepared by mechanochemical synthesis from the low-temperature modification of titanium oxide and modification of dysprosium oxide are investigated applying X-ray phase analysis (XPA), scanning electron microscopy, Raman spectroscopy (Raman spectra), transmission electron microscopy, and chemical analysis. It is established based on XPA that the initial oxides completely transform into X-ray amorphous dysprosium titanate (Dy 2 TiO 5 ) during the mechanochemical treatment of a mixture for 30–60 min. A microelectron diffraction pattern of Dy 2 TiO 5 powders prepared by mechanosynthesis has a ring structure characteristic of the X-ray amorphous phase with a certain amount of inclusions of a crystalline phase. The dysprosium titanate powder fabricated by induction melting possesses the regular cubic crystalline lattice with a parameter of 3.4 Å.

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Zh. V. Eremeeva, V. S. Panov, L. V. Myakisheva, A. A. Nepapushev, D. A. Sidorenko, A. V. Pavlik & E. V. Apostolova

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Original Russian Text © Zh.V. Eremeeva, V.S. Panov, L.V. Myakisheva, A.N. Lizunov, A.A. Nepapushev, D.A. Sidorenko, A.V. Pavlik, E.V. Apostolova, 2017, published in Izvestiya Vysshikh Uchebnykh Zavedenii, Poroshkovaya Metallurgiya i Funktsional’nye Pokrytiya, 2017, No. 1, pp. 11–19.

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Eremeeva, Z.V., Panov, V.S., Myakisheva, L.V. et al. Structure and Properties of Dysprosium Titanate Powder Produced by the Mechanochemical Method. Russ. J. Non-ferrous Metals 59 , 304–310 (2018). https://doi.org/10.3103/S1067821218030045

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DOI : https://doi.org/10.3103/S1067821218030045

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Title : Active carbons as nanoporous materials for solving of environmental problems

However, up to now, the main carriers of catalytic additives have been mineral sorbents: silica gels, alumogels. This is obviously due to the fact that they consist of pure homogeneous components SiO2 and Al2O3, respectively. It is generally known that impurities, especially the ash elements, are catalytic poisons that reduce the effectiveness of the catalyst. Therefore, carbon sorbents with 5-15% by weight of ash elements in their composition are not used in the above mentioned technologies. However, in such an important field as a gas-mask technique, carbon sorbents (active carbons) are carriers of catalytic additives, providing effective protection of a person against any types of potent poisonous substances (PPS). In ESPE “JSC "Neorganika" there has been developed the technology of unique ashless spherical carbon carrier-catalysts by the method of liquid forming of furfural copolymers with subsequent gas-vapor activation, brand PAC. Active carbons PAC have 100% qualitative characteristics of the three main properties of carbon sorbents: strength - 100%, the proportion of sorbing pores in the pore space – 100%, purity - 100% (ash content is close to zero). A particularly outstanding feature of active PAC carbons is their uniquely high mechanical compressive strength of 740 ± 40 MPa, which is 3-7 times larger than that of  such materials as granite, quartzite, electric coal, and is comparable to the value for cast iron - 400-1000 MPa. This allows the PAC to operate under severe conditions in moving and fluidized beds.  Obviously, it is time to actively develop catalysts based on PAC sorbents for oil refining, petrochemicals, gas processing and various technologies of organic synthesis.

Victor M. Mukhin was born in 1946 in the town of Orsk, Russia. In 1970 he graduated the Technological Institute in Leningrad. Victor M. Mukhin was directed to work to the scientific-industrial organization "Neorganika" (Elektrostal, Moscow region) where he is working during 47 years, at present as the head of the laboratory of carbon sorbents.     Victor M. Mukhin defended a Ph. D. thesis and a doctoral thesis at the Mendeleev University of Chemical Technology of Russia (in 1979 and 1997 accordingly). Professor of Mendeleev University of Chemical Technology of Russia. Scientific interests: production, investigation and application of active carbons, technological and ecological carbon-adsorptive processes, environmental protection, production of ecologically clean food.   

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