Literature DB >> 35379967

Making the collective knowledge of chemistry open and machine actionable.

Kevin Maik Jablonka1, Luc Patiny2, Berend Smit3.   

Abstract

Large amounts of data are generated in chemistry labs-nearly all instruments record data in a digital form, yet a considerable proportion is also captured non-digitally and reported in ways non-accessible to both humans and their computational agents. Chemical research is still largely centred around paper-based lab notebooks, and the publication of data is often more an afterthought than an integral part of the process. Here we argue that a modular open-science platform for chemistry would be beneficial not only for data-mining studies but also, well beyond that, for the entire chemistry community. Much progress has been made over the past few years in developing technologies such as electronic lab notebooks that aim to address data-management concerns. This will help make chemical data reusable, however it is only one step. We highlight the importance of centring open-science initiatives around open, machine-actionable data and emphasize that most of the required technologies already exist-we only need to connect, polish and embrace them.
© 2022. Springer Nature Limited.

Entities:  

Year:  2022        PMID: 35379967     DOI: 10.1038/s41557-022-00910-7

Source DB:  PubMed          Journal:  Nat Chem        ISSN: 1755-4330            Impact factor:   24.427


  31 in total

1.  Believe it or not: how much can we rely on published data on potential drug targets?

Authors:  Florian Prinz; Thomas Schlange; Khusru Asadullah
Journal:  Nat Rev Drug Discov       Date:  2011-08-31       Impact factor: 84.694

2.  A review of electronic laboratory notebooks available in the market today.

Authors:  Michael Rubacha; Anil K Rattan; Stephen C Hosselet
Journal:  J Lab Autom       Date:  2010-03-05

3.  How to pick an electronic laboratory notebook.

Authors:  Roberta Kwok
Journal:  Nature       Date:  2018-08       Impact factor: 49.962

4.  1,500 scientists lift the lid on reproducibility.

Authors:  Monya Baker
Journal:  Nature       Date:  2016-05-26       Impact factor: 49.962

5.  Machine-learning-assisted materials discovery using failed experiments.

Authors:  Paul Raccuglia; Katherine C Elbert; Philip D F Adler; Casey Falk; Malia B Wenny; Aurelio Mollo; Matthias Zeller; Sorelle A Friedler; Joshua Schrier; Alexander J Norquist
Journal:  Nature       Date:  2016-05-05       Impact factor: 49.962

6.  Analysis and Implementation of an Electronic Laboratory Notebook in a Biomedical Research Institute.

Authors:  Santiago Guerrero; Gwendal Dujardin; Alejandro Cabrera-Andrade; César Paz-Y-Miño; Alberto Indacochea; Marta Inglés-Ferrándiz; Hima Priyanka Nadimpalli; Nicola Collu; Yann Dublanche; Ismael De Mingo; David Camargo
Journal:  PLoS One       Date:  2016-08-01       Impact factor: 3.240

Review 7.  The science is in the data.

Authors:  John R Helliwell; Brian McMahon; J Mitchell Guss; Loes M J Kroon-Batenburg
Journal:  IUCrJ       Date:  2017-10-06       Impact factor: 4.769

Review 8.  The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

Authors:  James B McAlpine; Shao-Nong Chen; Andrei Kutateladze; John B MacMillan; Giovanni Appendino; Andersson Barison; Mehdi A Beniddir; Maique W Biavatti; Stefan Bluml; Asmaa Boufridi; Mark S Butler; Robert J Capon; Young H Choi; David Coppage; Phillip Crews; Michael T Crimmins; Marie Csete; Pradeep Dewapriya; Joseph M Egan; Mary J Garson; Grégory Genta-Jouve; William H Gerwick; Harald Gross; Mary Kay Harper; Precilia Hermanto; James M Hook; Luke Hunter; Damien Jeannerat; Nai-Yun Ji; Tyler A Johnson; David G I Kingston; Hiroyuki Koshino; Hsiau-Wei Lee; Guy Lewin; Jie Li; Roger G Linington; Miaomiao Liu; Kerry L McPhail; Tadeusz F Molinski; Bradley S Moore; Joo-Won Nam; Ram P Neupane; Matthias Niemitz; Jean-Marc Nuzillard; Nicholas H Oberlies; Fernanda M M Ocampos; Guohui Pan; Ronald J Quinn; D Sai Reddy; Jean-Hugues Renault; José Rivera-Chávez; Wolfgang Robien; Carla M Saunders; Thomas J Schmidt; Christoph Seger; Ben Shen; Christoph Steinbeck; Hermann Stuppner; Sonja Sturm; Orazio Taglialatela-Scafati; Dean J Tantillo; Robert Verpoorte; Bin-Gui Wang; Craig M Williams; Philip G Williams; Julien Wist; Jian-Min Yue; Chen Zhang; Zhengren Xu; Charlotte Simmler; David C Lankin; Jonathan Bisson; Guido F Pauli
Journal:  Nat Prod Rep       Date:  2018-07-13       Impact factor: 13.423

9.  A pocket guide to electronic laboratory notebooks in the academic life sciences.

Authors:  Ulrich Dirnagl; Ingo Przesdzing
Journal:  F1000Res       Date:  2016-01-04

10.  The FAIR Guiding Principles for scientific data management and stewardship.

Authors:  Mark D Wilkinson; Michel Dumontier; I Jsbrand Jan Aalbersberg; Gabrielle Appleton; Myles Axton; Arie Baak; Niklas Blomberg; Jan-Willem Boiten; Luiz Bonino da Silva Santos; Philip E Bourne; Jildau Bouwman; Anthony J Brookes; Tim Clark; Mercè Crosas; Ingrid Dillo; Olivier Dumon; Scott Edmunds; Chris T Evelo; Richard Finkers; Alejandra Gonzalez-Beltran; Alasdair J G Gray; Paul Groth; Carole Goble; Jeffrey S Grethe; Jaap Heringa; Peter A C 't Hoen; Rob Hooft; Tobias Kuhn; Ruben Kok; Joost Kok; Scott J Lusher; Maryann E Martone; Albert Mons; Abel L Packer; Bengt Persson; Philippe Rocca-Serra; Marco Roos; Rene van Schaik; Susanna-Assunta Sansone; Erik Schultes; Thierry Sengstag; Ted Slater; George Strawn; Morris A Swertz; Mark Thompson; Johan van der Lei; Erik van Mulligen; Jan Velterop; Andra Waagmeester; Peter Wittenburg; Katherine Wolstencroft; Jun Zhao; Barend Mons
Journal:  Sci Data       Date:  2016-03-15       Impact factor: 6.444

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  1 in total

Review 1.  Into the Unknown: How Computation Can Help Explore Uncharted Material Space.

Authors:  Austin M Mroz; Victor Posligua; Andrew Tarzia; Emma H Wolpert; Kim E Jelfs
Journal:  J Am Chem Soc       Date:  2022-10-07       Impact factor: 16.383

  1 in total

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