iUPAC Jeremy Frey Chemistry University of Southampton UK

i-UPAC Jeremy Frey Chemistry, University of Southampton, UK j. g. frey@soton. ac. uk @profehem 06/02/2022 Jeremy G. Frey 1

PURE 06/02/2022 cc: larces - https: //www. flickr. com/photos/23629727@N 02 Jeremy G. Frey 2

APPLIED 06/02/2022 cc: Gerard Stolk (vers le Carême) - https: //www. flickr. com/photos/20762304@N 00 Jeremy G. Frey 3

DEFINITIONS 06/02/2022 cc: fabianmohr - https: //www. flickr. com/photos/78101915@N 00 Jeremy G. Frey 4

RELATIONSHIPS 06/02/2022 cc: tuchodi - https: //www. flickr. com/photos/35034360491@N 01 Jeremy G. Frey 5

HUMAN 06/02/2022 cc: Macroscopic Solutions - https: //www. flickr. com/photos/107963674@N 07 Jeremy G. Frey 6

06/02/2022 MACHINE cc: Pierre J. - https: //www. flickr. com/photos/7969902@N 07 Jeremy G. Frey 7

INTELEGENT 06/02/2022 cc: --Filippo-- - https: //www. flickr. com/photos/71882589@N 00 Jeremy G. Frey 8

06/02/2022 cc: Jen. Waller - https: //www. flickr. com/photos/8392849@N 07 ACCESS Jeremy G. Frey 9

Chemical Information • Chemical information includes the data, quantities, concepts, relationships, standards, terminology and definitions key to understanding chemistry (in context). • The digital future for structural representation is provided for In. Ch. I – but what of other chemical information? • Bioinformatics has been widely supported by governmental funds; cheminformatics far less so • Royal Society report on Science as an Open Enterprise – “intelligent access” is key in a digital world • The Challenge - Enabling computers to understand chemical terminology and relationships unambiguously 06/02/2022 Jeremy G. Frey 10

DIGITAL 06/02/2022 cc: quimby - https: //www. flickr. com/photos/92388598@N 00 Jeremy G. Frey 11

DATA DRIVEN 06/02/2022 cc: Fut. Und. Beidl - https: //www. flickr. com/photos/61423903@N 06 Jeremy G. Frey 12

How do we communicate process? • Surprisingly difficult to explain what a process involves If you can't describe what you are doing as a process, you don't know what you're doing. W. Edwards Deming • Much of the detail is assumed to be understood and not explicitly discussed • This is where the missunderstandings usually arise. 06/02/2022 Jeremy G. Frey 13

06/02/2022 cc: Rich Anderson - https: //www. flickr. com/photos/99105016@N 00 Ontology Jeremy G. Frey 14

Others will do this first Not a good idea! 06/02/2022 Jeremy G. Frey 15

FORWARD 06/02/2022 cc: `James Wheeler - https: //www. flickr. com/photos/24128704@N 08 Jeremy G. Frey 16

06/02/2022 cc: Robert S. Donovan - https: //www. flickr. com/photos/10687935@N 04 Priority Jeremy G. Frey 17

COMMUNITY 06/02/2022 cc: quinn. anya - https: //www. flickr. com/photos/53326337@N 00 Jeremy G. Frey 18

06/02/2022 Culture Jeremy G. Frey cc: jovike - https: //www. flickr. com/photos/49503078599@N 01 19

strategy 06/02/2022 cc: horrigans - https: //www. flickr. com/photos/8495857@N 04 Jeremy G. Frey 20

We must speed up the knowledge discovery process 06/02/2022 All I am saying is that now is the time to develop the technology to. Jeremy deflect an asteroid G. Frey 21