Bayesian probabilistic assignment of chemical shifts in organic solids.
Journal
Science advances
ISSN: 2375-2548
Titre abrégé: Sci Adv
Pays: United States
ID NLM: 101653440
Informations de publication
Date de publication:
26 Nov 2021
26 Nov 2021
Historique:
entrez:
26
11
2021
pubmed:
27
11
2021
medline:
27
11
2021
Statut:
ppublish
Résumé
A prerequisite for NMR studies of organic materials is assigning each experimental chemical shift to a set of geometrically equivalent nuclei. Obtaining the assignment experimentally can be challenging and typically requires time-consuming multidimensional correlation experiments. An alternative solution for determining the assignment involves statistical analysis of experimental chemical shift databases, but no such database exists for molecular solids. Here, by combining the Cambridge Structural Database with a machine learning model of chemical shifts, we construct a statistical basis for probabilistic chemical shift assignment of organic crystals by calculating shifts for more than 200,000 compounds, enabling the probabilistic assignment of organic crystals directly from their two-dimensional chemical structure. The approach is demonstrated with the
Identifiants
pubmed: 34826232
doi: 10.1126/sciadv.abk2341
pmc: PMC8626066
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
eabk2341Références
Nat Rev Methods Primers. 2021;1:
pubmed: 34368784
J Am Chem Soc. 2002 Sep 4;124(35):10539-51
pubmed: 12197756
J Am Chem Soc. 2012 Aug 1;134(30):12817-29
pubmed: 22794163
Magn Reson Chem. 2007 Dec;45 Suppl 1:S174-86
pubmed: 18157842
J Magn Reson. 2000 Jan;142(1):97-101
pubmed: 10617439
Phys Chem Chem Phys. 2006 Aug 7;8(29):3418-22
pubmed: 16855720
Phys Chem Chem Phys. 2019 Nov 14;21(42):23385-23400
pubmed: 31631196
Magn Reson Chem. 2004 Mar;42(3):313-20
pubmed: 14971016
J Chem Inf Model. 2010 May 24;50(5):742-54
pubmed: 20426451
J Am Chem Soc. 2008 Jan 23;130(3):945-54
pubmed: 18166050
J Phys Chem A. 2005 Aug 11;109(31):6960-9
pubmed: 16834055
Magn Reson Chem. 2010 Dec;48 Suppl 1:S103-12
pubmed: 20589731
Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8
pubmed: 17984079
Drug Discov Today. 2016 Aug;21(8):1291-302
pubmed: 27326911
J Chem Theory Comput. 2013 Jan 8;9(1):338-54
pubmed: 26589037
Nat Commun. 2021 May 20;12(1):2964
pubmed: 34016980
Q Rev Biophys. 2011 Aug;44(3):257-309
pubmed: 21411039
Phys Chem Chem Phys. 2010 Jun 14;12(22):5850-60
pubmed: 20449524
J Chem Theory Comput. 2012 Apr 10;7(4):931-948
pubmed: 23204947
Phys Chem Chem Phys. 2016 Aug 21;18(31):21686-709
pubmed: 27431490
Nucleic Acids Res. 2000 Jan 1;28(1):235-42
pubmed: 10592235
Nat Commun. 2018 Oct 29;9(1):4501
pubmed: 30374021
J Chem Theory Comput. 2014 Apr 8;10(4):1518-1537
pubmed: 24803865
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):171-9
pubmed: 27048719
J Am Chem Soc. 2007 Apr 11;129(14):4440-55
pubmed: 17371021
J Am Chem Soc. 2012 Oct 10;134(40):16899-908
pubmed: 22967206
J Chem Phys. 2015 Sep 14;143(10):102809
pubmed: 26374002
Chem Rev. 2008 Mar;108(3):1127-69
pubmed: 18302420
Phys Chem Chem Phys. 2009 Apr 21;11(15):2610-21
pubmed: 19421517
J Chem Theory Comput. 2017 Oct 10;13(10):4804-4817
pubmed: 28949517
Phys Chem Chem Phys. 2013 Jun 7;15(21):8069-80
pubmed: 23503809
J Chem Theory Comput. 2014 Nov 11;10(11):4862-72
pubmed: 26584373
Nucleic Acids Res. 2013 Oct;41(18):e172
pubmed: 23921634
J Am Chem Soc. 2010 Mar 3;132(8):2564-6
pubmed: 20136091