{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,19]],"date-time":"2026-03-19T01:29:07Z","timestamp":1773883747852,"version":"3.50.1"},"reference-count":37,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2024,3,27]],"date-time":"2024-03-27T00:00:00Z","timestamp":1711497600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,3,27]],"date-time":"2024-03-27T00:00:00Z","timestamp":1711497600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,3,27]],"date-time":"2024-03-27T00:00:00Z","timestamp":1711497600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100004325","name":"AstraZeneca","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004325","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,4,22]]},"DOI":"10.1021\/acs.jcim.3c01735","type":"journal-article","created":{"date-parts":[[2024,3,27]],"date-time":"2024-03-27T05:59:02Z","timestamp":1711519142000},"page":"3180-3191","source":"Crossref","is-referenced-by-count":8,"title":["HSQC Spectra Simulation and Matching for Molecular Identification"],"prefix":"10.1021","volume":"64","author":[{"given":"Martin","family":"Priessner","sequence":"first","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9404-8520","authenticated-orcid":true,"given":"Richard J.","family":"Lewis","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, Research & Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0904-2835","authenticated-orcid":true,"given":"Magnus J.","family":"Johansson","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8693-9136","authenticated-orcid":true,"given":"Jonathan M.","family":"Goodman","sequence":"additional","affiliation":[{"name":"Centre for Molecular Informatics, The Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7825-4797","authenticated-orcid":true,"given":"Jon Paul","family":"Janet","sequence":"additional","affiliation":[{"name":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0718-5381","authenticated-orcid":true,"given":"Anna","family":"Tomberg","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,3,27]]},"reference":[{"key":"ref1\/cit1","volume-title":"High-Resolution NMR Techniques in Organic Chemistry","volume":"3","author":"Claridge T. D. W.","year":"2016"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/C8NP00011E"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200460864"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ja506472u"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b03531"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201409618"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201504337"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1039\/b809658a"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2011.06.011"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","unstructured":"Huang, J.; You, S. Point Cloud Matching Based on 3D Self-Similarity.\n                      IEEE Computer Society Conference on Computer Vision and Pattern Recognition Workshops\n                      , 2012; pp 41\u201348.","DOI":"10.1109\/CVPRW.2012.6238913"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201902777"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.0c01563"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.7b00188"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5b00619"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ja105035r"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1039\/C7OB01379E"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC00442A"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5b02396"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.9b01193"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/D1SC04406K"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/cr200106v"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-13923-x"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b13786"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-023-00738-4"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.5b01663"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1515\/JIB-2007-53"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.talanta.2009.06.017"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ac901616t"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","unstructured":"Yang, Z.; Vegh, V.; Reutens, D. C.; Pierens, G. K. A Rapid Procedure for Spectral Similarity Matching of Heteronuclear Single Quantum Coherence Spectra.\n                      2011 International Conference on Digital Image Computing: Techniques and Applications\n                      , 2011; pp 302\u2013307.","DOI":"10.1109\/DICTA.2011.57"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP04542G"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/D1SC03343C"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00195"},{"key":"ref33\/cit33","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O. \u0308.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.\n                      Gaussian 16\n                      ; Gaussian, Inc, 2016. https:\/\/www.gaussian.com."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkab1062"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/nav.3800020109"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ci9803381"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.48550\/arXiv.2110.01191"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01735","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01735","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,22]],"date-time":"2024-04-22T04:12:25Z","timestamp":1713759145000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01735"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,3,27]]},"references-count":37,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2024,4,22]]}},"alternative-id":["10.1021\/acs.jcim.3c01735"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01735","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2023-x4b1g","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,3,27]]}}}