The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis
Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematica...
Gespeichert in:
| Veröffentlicht in: | Chemical communications (Cambridge, England) Jg. 52; H. 87; S. 12792 |
|---|---|
| Hauptverfasser: | , |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
England
01.01.2016
|
| ISSN: | 1364-548X, 1364-548X |
| Online-Zugang: | Weitere Angaben |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| Abstract | Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematically fitting data and testing all reasonable binding models. We then discuss approaches for estimating uncertainties in binding studies using case studies and simulations to highlight key issues. Related to this is the need for ready access to data and transparency in the methodology or software used, and we demonstrate an example a webportal () that aims to address this issue. We conclude with a list of best-practice protocols for data analysis in supramolecular chemistry that could easily be translated to other related problems in chemistry including measuring rate constants or drug IC
values. |
|---|---|
| AbstractList | Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematically fitting data and testing all reasonable binding models. We then discuss approaches for estimating uncertainties in binding studies using case studies and simulations to highlight key issues. Related to this is the need for ready access to data and transparency in the methodology or software used, and we demonstrate an example a webportal () that aims to address this issue. We conclude with a list of best-practice protocols for data analysis in supramolecular chemistry that could easily be translated to other related problems in chemistry including measuring rate constants or drug IC
values. Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematically fitting data and testing all reasonable binding models. We then discuss approaches for estimating uncertainties in binding studies using case studies and simulations to highlight key issues. Related to this is the need for ready access to data and transparency in the methodology or software used, and we demonstrate an example a webportal () that aims to address this issue. We conclude with a list of best-practice protocols for data analysis in supramolecular chemistry that could easily be translated to other related problems in chemistry including measuring rate constants or drug IC50 values.Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation that the popular Job plot method is inappropriate for most problems in host-guest chemistry and that the focus should instead be on systematically fitting data and testing all reasonable binding models. We then discuss approaches for estimating uncertainties in binding studies using case studies and simulations to highlight key issues. Related to this is the need for ready access to data and transparency in the methodology or software used, and we demonstrate an example a webportal () that aims to address this issue. We conclude with a list of best-practice protocols for data analysis in supramolecular chemistry that could easily be translated to other related problems in chemistry including measuring rate constants or drug IC50 values. |
| Author | Brynn Hibbert, D Thordarson, Pall |
| Author_xml | – sequence: 1 givenname: D surname: Brynn Hibbert fullname: Brynn Hibbert, D organization: School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia – sequence: 2 givenname: Pall orcidid: 0000-0002-1200-8814 surname: Thordarson fullname: Thordarson, Pall email: p.thordarson@unsw.edu.au organization: School of Chemistry, University of New South Wales, Sydney, NSW 2052, Australia and The Australian Centre for Nanomedicine and the ARC Centre of Excellence in Convergent Bio-Nano Science and Technology, University of New South Wales, Sydney, NSW 2052, Australia. p.thordarson@unsw.edu.au |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/27779264$$D View this record in MEDLINE/PubMed |
| BookMark | eNpNUE1LAzEQDVKxtnrxB0iOHlrdjySbPUrxk4KXCt6WfMzSlWyyJllhf5F_00ArOJeZN7x5M28WaGadBYSu8uw2z8r6TjGlspJzrk7QeV4ysqaEf8z-1XO0COEzS5FTfobmRVVVdcHIOfrZ7QFrEHGPXYtjAq9O4sG4uMLRCxsG4cGqaYXdABYH1SUEWFiNnTWdBRydM2GFx9T2UXQ2ThhC7HoRO2dxD3HvdDgMJHmfln2DcUMPNgbcJclx8KJ3BtRohMdqD30Xop-wFlGkOWGm0IULdNoKE-DymJfo_fFht3leb9-eXjb327UilMa1KokstawLwkBKzQrZioJwooTMGVdas7bIieQq01mruaKc0FormkMJsqKiWKKbg-7g3deYjDTpGgXGCAtuDE3OS8pYVtMqUa-P1FH2oJvBJ9N-av6eW_wCcZOCkw |
| CitedBy_id | crossref_primary_10_1002_ange_202014568 crossref_primary_10_1021_acs_inorgchem_4c04608 crossref_primary_10_1021_acs_joc_4c03077 crossref_primary_10_1111_php_13071 crossref_primary_10_1039_D2DT01451C crossref_primary_10_1016_j_rechem_2025_102530 crossref_primary_10_1007_s10847_025_01295_z crossref_primary_10_1038_s41598_024_78110_1 crossref_primary_10_1039_c9pp00239a crossref_primary_10_1021_jacs_4c06630 crossref_primary_10_3390_pharmaceutics15122794 crossref_primary_10_1016_j_ica_2024_121980 crossref_primary_10_1002_ange_202209305 crossref_primary_10_1016_j_dyepig_2022_110557 crossref_primary_10_1002_ange_202201700 crossref_primary_10_1021_jacs_3c09491 crossref_primary_10_1021_jacs_9b11049 crossref_primary_10_1002_anie_202406654 crossref_primary_10_1016_j_saa_2022_122107 crossref_primary_10_1002_chem_201701996 crossref_primary_10_1039_D0RA06274J crossref_primary_10_3390_ijms22157950 crossref_primary_10_1080_10610278_2024_2447950 crossref_primary_10_1016_j_tet_2023_133582 crossref_primary_10_1080_00958972_2022_2128786 crossref_primary_10_1007_s12274_022_4145_5 crossref_primary_10_1039_D4QO00699B crossref_primary_10_1002_chem_201904131 crossref_primary_10_1002_anie_202219059 crossref_primary_10_1039_D3QO00398A crossref_primary_10_1007_s10895_020_02666_0 crossref_primary_10_1016_j_saa_2025_126420 crossref_primary_10_1039_C9SC03158H crossref_primary_10_3390_molecules27175440 crossref_primary_10_1055_a_2320_7919 crossref_primary_10_1016_j_ica_2023_121453 crossref_primary_10_1039_D2RA07614D crossref_primary_10_1016_j_molliq_2024_125671 crossref_primary_10_1002_ange_202301319 crossref_primary_10_1021_jacs_9b01350 crossref_primary_10_1016_j_jphotochem_2023_115231 crossref_primary_10_3390_molecules27093005 crossref_primary_10_1016_j_colcom_2021_100451 crossref_primary_10_1021_jacs_1c13434 crossref_primary_10_1039_D2QM00065B crossref_primary_10_1039_D5OB00948K crossref_primary_10_1002_ange_202422197 crossref_primary_10_1002_chem_202302499 crossref_primary_10_3390_molecules27030937 crossref_primary_10_1002_ange_201902568 crossref_primary_10_1002_ansa_202400034 crossref_primary_10_1016_j_cclet_2022_02_076 crossref_primary_10_1039_D2SC05804A crossref_primary_10_1002_ejoc_202300621 crossref_primary_10_1016_j_carbpol_2018_11_060 crossref_primary_10_1002_asia_70183 crossref_primary_10_1016_j_cdc_2023_101098 crossref_primary_10_1021_jacs_3c12555 crossref_primary_10_1016_j_microc_2024_110725 crossref_primary_10_1016_j_molstruc_2024_141265 crossref_primary_10_1039_C9RA05075B crossref_primary_10_1002_anie_202003220 crossref_primary_10_1002_chem_201701728 crossref_primary_10_1002_chem_201902049 crossref_primary_10_1002_chem_201905499 crossref_primary_10_1021_jacs_3c02784 crossref_primary_10_1016_j_tetlet_2019_02_004 crossref_primary_10_1021_acs_orglett_5c02075 crossref_primary_10_1002_cplu_202400612 crossref_primary_10_1002_adfm_202005192 crossref_primary_10_1021_acs_cgd_5c00374 crossref_primary_10_1039_D3QO01593A crossref_primary_10_1002_ange_202106230 crossref_primary_10_1016_j_chempr_2024_03_003 crossref_primary_10_1002_ange_202104285 crossref_primary_10_1002_anie_202301319 crossref_primary_10_1002_ange_202003220 crossref_primary_10_1016_j_aca_2025_344568 crossref_primary_10_1002_cbic_202000067 crossref_primary_10_26599_NR_2025_94907705 crossref_primary_10_1021_acs_inorgchem_5c00821 crossref_primary_10_1002_ejoc_202000662 crossref_primary_10_1002_chem_202303375 crossref_primary_10_1002_chem_202303013 crossref_primary_10_1039_D2QO01035F crossref_primary_10_1002_anie_202014568 crossref_primary_10_1002_anie_201910818 crossref_primary_10_1080_10610278_2023_2189346 crossref_primary_10_1039_D2SC05352G crossref_primary_10_1038_s41598_021_89215_2 crossref_primary_10_1002_anie_202506064 crossref_primary_10_1002_ange_202406654 crossref_primary_10_1039_D2RA05118D crossref_primary_10_1002_chem_202203887 crossref_primary_10_1038_s41467_023_43979_5 crossref_primary_10_1016_j_jphotochem_2023_115399 crossref_primary_10_1246_bcsj_20190196 crossref_primary_10_1002_ange_202016968 crossref_primary_10_1002_ange_202307198 crossref_primary_10_1002_chem_201905233 crossref_primary_10_1002_chem_201704098 crossref_primary_10_1002_anie_202104285 crossref_primary_10_1021_jacs_5c05257 crossref_primary_10_1016_j_molstruc_2021_131904 crossref_primary_10_1016_j_jorganchem_2021_122027 crossref_primary_10_1021_jacs_8b10364 crossref_primary_10_1002_ejic_202200421 crossref_primary_10_1002_anie_202303714 crossref_primary_10_1016_j_chempr_2025_102628 crossref_primary_10_1021_acsomega_5c04731 crossref_primary_10_1002_chem_202201209 crossref_primary_10_1002_anie_202016968 crossref_primary_10_1016_j_saa_2025_126006 crossref_primary_10_1016_j_molliq_2020_114806 crossref_primary_10_1002_slct_202002960 crossref_primary_10_1002_anie_202106230 crossref_primary_10_1139_cjc_2024_0169 crossref_primary_10_1039_D1RA03608D crossref_primary_10_6023_A22030130 crossref_primary_10_1002_ange_202303714 crossref_primary_10_1016_j_dyepig_2021_109144 crossref_primary_10_1002_chem_202203502 crossref_primary_10_3390_molecules28196854 crossref_primary_10_1039_D4SC03354J crossref_primary_10_1016_j_jphotochem_2023_114656 crossref_primary_10_1002_cphc_201900496 crossref_primary_10_1016_j_dyepig_2019_02_030 crossref_primary_10_1002_chem_201905057 crossref_primary_10_1002_bio_70221 crossref_primary_10_1039_D4AY02287D crossref_primary_10_1039_C8SC04712J crossref_primary_10_1002_open_202400469 crossref_primary_10_1039_D1SC01802G crossref_primary_10_1002_ange_202301267 crossref_primary_10_1002_ange_202506064 crossref_primary_10_1002_anie_202214785 crossref_primary_10_1002_cplu_202500426 crossref_primary_10_1016_j_saa_2024_124926 crossref_primary_10_1002_ange_202416022 crossref_primary_10_1002_ejic_202100580 crossref_primary_10_3390_molecules28031275 crossref_primary_10_1021_jacs_3c06378 crossref_primary_10_1021_polymscitech_5c00022 crossref_primary_10_1002_anie_202112513 crossref_primary_10_1002_anie_202422197 crossref_primary_10_1016_j_dyepig_2023_111524 crossref_primary_10_1002_anie_201902568 crossref_primary_10_1002_ange_202219059 crossref_primary_10_1002_cem_3183 crossref_primary_10_1002_ange_202306722 crossref_primary_10_1021_acs_analchem_5c03911 crossref_primary_10_1002_asia_202401900 crossref_primary_10_1177_00037028241245136 crossref_primary_10_1039_D5OB00584A crossref_primary_10_1002_chem_202300359 crossref_primary_10_1016_j_molstruc_2023_135949 crossref_primary_10_1002_anie_202507981 crossref_primary_10_1016_j_snb_2017_03_163 crossref_primary_10_1039_D1RA00930C crossref_primary_10_1002_anie_202217917 crossref_primary_10_1002_anie_202301612 crossref_primary_10_1080_10610278_2024_2440343 crossref_primary_10_1021_jacs_4c08551 crossref_primary_10_1002_ange_202512873 crossref_primary_10_1039_D1RA05763D crossref_primary_10_1002_marc_202300406 crossref_primary_10_1016_j_tet_2019_130512 crossref_primary_10_1039_D5OB00245A crossref_primary_10_1016_j_ica_2019_118961 crossref_primary_10_1016_j_carbpol_2021_118712 crossref_primary_10_1021_jacs_2c08579 crossref_primary_10_1002_ange_202502840 crossref_primary_10_1002_anie_202307896 crossref_primary_10_1002_chem_202003872 crossref_primary_10_1002_chem_202003994 crossref_primary_10_1016_j_talanta_2024_125900 crossref_primary_10_1039_D4SC06190J crossref_primary_10_1002_ejoc_202200422 crossref_primary_10_1021_jacs_8b08823 crossref_primary_10_1002_chem_202402808 crossref_primary_10_1002_chem_202501400 crossref_primary_10_1021_acs_jpclett_5c02081 crossref_primary_10_1039_D3SC05093A crossref_primary_10_1002_cplu_202300558 crossref_primary_10_3390_pharmaceutics14122748 crossref_primary_10_1002_anie_202205701 crossref_primary_10_3390_nano11040947 crossref_primary_10_1016_j_saa_2020_119334 crossref_primary_10_1002_anie_202505794 crossref_primary_10_1002_chem_201703984 crossref_primary_10_1007_s00216_024_05324_7 crossref_primary_10_3762_bjoc_14_63 crossref_primary_10_3390_biom9100531 crossref_primary_10_1002_cplu_202100275 crossref_primary_10_1016_j_bioorg_2025_108299 crossref_primary_10_3390_molecules30040965 crossref_primary_10_1039_D4SC06070A crossref_primary_10_1039_C9SC05196A crossref_primary_10_1039_D5OB01146A crossref_primary_10_1016_j_chempr_2023_07_014 crossref_primary_10_1126_science_adp3506 crossref_primary_10_1016_j_chempr_2024_09_028 crossref_primary_10_3390_polym13162762 crossref_primary_10_1002_anie_202300867 crossref_primary_10_1016_j_jphotochem_2020_112954 crossref_primary_10_1002_chem_201605241 crossref_primary_10_1016_j_bioorg_2020_103843 crossref_primary_10_1039_C8CC01797B crossref_primary_10_1002_ijch_202000092 crossref_primary_10_1002_chem_202303410 crossref_primary_10_1002_slct_202004726 crossref_primary_10_1039_D2SC05348A crossref_primary_10_1016_j_saa_2019_117174 crossref_primary_10_1002_poc_4069 crossref_primary_10_1016_j_chempr_2021_05_013 crossref_primary_10_1016_j_jphotochem_2017_12_003 crossref_primary_10_3390_pharmaceutics16091161 crossref_primary_10_3390_molecules30010083 crossref_primary_10_1039_D0QI00658K crossref_primary_10_1016_j_str_2019_09_006 crossref_primary_10_1039_D4TA09035G crossref_primary_10_1039_D4QO00177J crossref_primary_10_3390_ijms24097700 crossref_primary_10_1016_j_tet_2021_132157 crossref_primary_10_1039_C8SC02882F crossref_primary_10_1002_chem_202301001 crossref_primary_10_1002_anie_202110442 crossref_primary_10_1016_j_ccr_2024_216055 crossref_primary_10_3390_ijms232315391 crossref_primary_10_1016_j_rechem_2022_100652 crossref_primary_10_1016_j_jpba_2021_114482 crossref_primary_10_1002_ange_202406353 crossref_primary_10_1002_asia_202500429 crossref_primary_10_1039_D4SC01693A crossref_primary_10_1016_j_jlumin_2018_01_048 crossref_primary_10_1016_j_jorganchem_2020_121612 crossref_primary_10_1002_anie_202214203 crossref_primary_10_1016_j_saa_2024_124706 crossref_primary_10_1208_s12249_021_02068_w crossref_primary_10_1134_S1070363222120039 crossref_primary_10_1016_j_saa_2023_123455 crossref_primary_10_1002_chem_201805534 crossref_primary_10_1002_cplu_202300234 crossref_primary_10_1002_slct_202401969 crossref_primary_10_1515_ci_2017_0306 crossref_primary_10_3390_molecules28104166 crossref_primary_10_1021_jacs_0c00331 crossref_primary_10_1002_ange_202407575 crossref_primary_10_1002_ange_202201831 crossref_primary_10_1002_ange_202405388 crossref_primary_10_1016_j_inoche_2023_111217 crossref_primary_10_1002_ange_202406358 crossref_primary_10_1016_j_ccr_2024_216162 crossref_primary_10_1039_D4SC03338H crossref_primary_10_1002_ejoc_202001482 crossref_primary_10_1039_C7QO00900C crossref_primary_10_1021_jacs_3c08375 crossref_primary_10_1002_ejoc_202201321 crossref_primary_10_3390_molecules26154408 crossref_primary_10_1246_cl_200233 crossref_primary_10_1002_asia_202401726 crossref_primary_10_1007_s10593_018_2243_9 crossref_primary_10_1002_anie_202113334 crossref_primary_10_1016_j_xphs_2018_11_047 crossref_primary_10_1039_D2SC03792K crossref_primary_10_3389_fchem_2022_1094828 crossref_primary_10_3390_molecules27041257 crossref_primary_10_1002_ejoc_202200111 crossref_primary_10_1016_j_jinorgbio_2017_07_003 crossref_primary_10_1002_slct_202302138 crossref_primary_10_3390_biom11101449 crossref_primary_10_1002_slct_201803577 crossref_primary_10_1002_ange_202513783 crossref_primary_10_1038_s41598_024_66227_2 crossref_primary_10_1002_chem_202002738 crossref_primary_10_1039_C9RA03241J crossref_primary_10_1080_00319104_2020_1774878 crossref_primary_10_1080_10610278_2020_1795172 crossref_primary_10_1002_adma_202402314 crossref_primary_10_1080_10610278_2020_1795173 crossref_primary_10_1093_nar_gkaf301 crossref_primary_10_1016_j_tet_2016_12_054 crossref_primary_10_1002_anie_202501245 crossref_primary_10_1002_ejoc_202500403 crossref_primary_10_1002_ejoc_202200002 crossref_primary_10_1002_anie_202501122 crossref_primary_10_1002_chem_202301955 crossref_primary_10_1038_s41598_022_16825_9 crossref_primary_10_1039_D0RA02382E crossref_primary_10_1039_D5SC04104J crossref_primary_10_1002_anie_202318368 crossref_primary_10_1016_j_tet_2016_12_053 crossref_primary_10_1002_chem_202501270 crossref_primary_10_1016_j_dyepig_2024_112509 crossref_primary_10_1002_ange_202214203 crossref_primary_10_1002_ange_201910639 crossref_primary_10_1002_chem_202403837 crossref_primary_10_1080_00958972_2020_1867313 crossref_primary_10_1002_chem_202001515 crossref_primary_10_1002_poc_4397 crossref_primary_10_1080_10610278_2025_2501994 crossref_primary_10_1002_chem_202102581 crossref_primary_10_1080_10610278_2022_2159824 crossref_primary_10_1002_chem_201902983 crossref_primary_10_1039_D2QO01339H crossref_primary_10_1016_j_jphotochem_2024_116023 crossref_primary_10_1002_ange_202307896 crossref_primary_10_1039_D0SC01467B crossref_primary_10_1002_anie_201913956 crossref_primary_10_1016_j_ccr_2024_215968 crossref_primary_10_1038_s41557_021_00658_6 crossref_primary_10_1016_j_ica_2025_122651 crossref_primary_10_3390_molecules28010384 crossref_primary_10_1021_jacs_5c04762 crossref_primary_10_3390_molecules29204842 crossref_primary_10_1021_jacs_1c05251 crossref_primary_10_1002_ange_202410525 crossref_primary_10_1016_j_molstruc_2024_139740 crossref_primary_10_1002_anie_202318261 crossref_primary_10_1142_S108842461950192X crossref_primary_10_1002_anie_202419289 crossref_primary_10_1016_j_snb_2020_128083 crossref_primary_10_3390_chemistry5010048 crossref_primary_10_1002_slct_202501518 crossref_primary_10_1039_D2NR03852H crossref_primary_10_1021_jacs_3c07774 crossref_primary_10_1016_j_ijhydene_2017_10_028 crossref_primary_10_3390_chemistry4040085 crossref_primary_10_1080_10610278_2021_1873991 crossref_primary_10_1039_D3SC00035D crossref_primary_10_1002_ange_201913956 crossref_primary_10_1021_prechem_5c00071 crossref_primary_10_1002_anie_202413505 crossref_primary_10_1002_chem_202300524 crossref_primary_10_1039_D3SC01354E crossref_primary_10_1002_chem_202301613 crossref_primary_10_1039_D3QO01956J crossref_primary_10_1246_cl_190570 crossref_primary_10_3762_bjoc_14_115 crossref_primary_10_1002_ange_202214785 crossref_primary_10_1016_j_saa_2023_123129 crossref_primary_10_1002_ange_202102637 crossref_primary_10_1016_j_inoche_2020_108393 crossref_primary_10_3390_ijms231710040 crossref_primary_10_1002_ange_202501122 crossref_primary_10_1016_j_jphotochem_2022_114334 crossref_primary_10_1002_slct_202404487 crossref_primary_10_1002_ange_202501245 crossref_primary_10_1246_bcsj_20230052 crossref_primary_10_1016_j_ccr_2019_213147 crossref_primary_10_3390_molecules28207009 crossref_primary_10_3390_ijms22115712 crossref_primary_10_1002_ange_202205701 crossref_primary_10_1002_chem_202100594 crossref_primary_10_1002_anie_202102637 crossref_primary_10_1038_s41467_024_51806_8 crossref_primary_10_1002_anie_202309211 crossref_primary_10_1002_ange_202302032 crossref_primary_10_1016_j_ejps_2019_105015 crossref_primary_10_1002_anie_202009553 crossref_primary_10_1002_chem_202201901 crossref_primary_10_1016_j_dyepig_2021_109918 crossref_primary_10_1093_nar_gkaa1001 crossref_primary_10_1002_anie_202312745 crossref_primary_10_1002_open_201900362 crossref_primary_10_1039_D5DT00842E crossref_primary_10_1021_jacs_3c09725 crossref_primary_10_1039_D3SC03630H crossref_primary_10_3390_ijms22115847 crossref_primary_10_1016_j_molliq_2025_127234 crossref_primary_10_1016_j_molliq_2025_127474 crossref_primary_10_1039_D0SC00059K crossref_primary_10_1002_ange_202413505 crossref_primary_10_1002_chem_201704895 crossref_primary_10_1002_chem_201903639 crossref_primary_10_1002_anie_202516534 crossref_primary_10_1002_chem_201704897 crossref_primary_10_1002_ange_202217917 crossref_primary_10_1002_cplu_202200310 crossref_primary_10_3390_chemosensors9100278 crossref_primary_10_1002_cplu_201700557 crossref_primary_10_1002_ange_202009553 crossref_primary_10_1002_ange_202419289 crossref_primary_10_1002_asia_202400829 crossref_primary_10_1007_s10593_018_2246_6 crossref_primary_10_1002_ceur_202500195 crossref_primary_10_1021_jacs_9b10929 crossref_primary_10_1016_j_chempr_2021_02_019 crossref_primary_10_1039_C7CC03483K crossref_primary_10_4049_jimmunol_1901134 crossref_primary_10_1039_D3SC05074B crossref_primary_10_1016_j_carbpol_2017_12_031 crossref_primary_10_1007_s10953_023_01254_7 crossref_primary_10_1021_acs_joc_5c01164 crossref_primary_10_1016_j_ica_2024_122011 crossref_primary_10_1039_D4RA04850D crossref_primary_10_1002_ange_202113334 crossref_primary_10_1002_ejoc_201901706 crossref_primary_10_1039_D4PY01234H crossref_primary_10_1016_j_molstruc_2023_135065 crossref_primary_10_3390_molecules26051301 crossref_primary_10_1039_D3RA06526J crossref_primary_10_1016_j_chempr_2024_07_009 crossref_primary_10_1021_jacsau_5c00532 crossref_primary_10_1007_s11030_025_11269_5 crossref_primary_10_1002_chem_202403939 crossref_primary_10_1021_jacs_1c06498 crossref_primary_10_1002_cem_3119 crossref_primary_10_1134_S0036023621100053 crossref_primary_10_1002_bkcs_12162 crossref_primary_10_1039_D0RA07407A crossref_primary_10_1002_ange_201910818 crossref_primary_10_1039_D3SC05627A crossref_primary_10_3390_ma15020692 crossref_primary_10_3390_molecules24132491 crossref_primary_10_1039_C8QM00435H crossref_primary_10_1039_D1QO01173A crossref_primary_10_3390_ijms23105690 crossref_primary_10_1002_adfm_202205043 crossref_primary_10_3390_molecules28030976 crossref_primary_10_1002_anie_202410525 crossref_primary_10_1021_acs_organomet_4c00260 crossref_primary_10_1021_jacs_4c01347 crossref_primary_10_1002_cplu_202000471 crossref_primary_10_1002_ejic_202400408 crossref_primary_10_1021_jacs_4c09185 crossref_primary_10_1002_ange_202516534 crossref_primary_10_1039_D0RA09581H crossref_primary_10_1038_s41598_018_31373_x crossref_primary_10_1002_anie_202307198 crossref_primary_10_1002_chem_202404651 crossref_primary_10_1039_C7AN01632H crossref_primary_10_1016_j_saa_2024_125356 crossref_primary_10_1038_s41467_019_11818_1 crossref_primary_10_1016_j_saa_2024_125354 crossref_primary_10_1002_cmtd_202200006 crossref_primary_10_1021_acs_joc_4c03129 crossref_primary_10_1021_jacs_9b07170 crossref_primary_10_1039_D2CP01483A crossref_primary_10_1016_j_talanta_2017_03_108 crossref_primary_10_1002_ange_202318261 crossref_primary_10_1002_ange_202300867 crossref_primary_10_1134_S1070428022080097 crossref_primary_10_1016_j_dyepig_2018_07_028 crossref_primary_10_1039_D0QI00901F crossref_primary_10_1016_j_snb_2023_134522 crossref_primary_10_3390_pharmaceutics15020476 crossref_primary_10_1002_chem_202001919 crossref_primary_10_1002_ange_202309211 crossref_primary_10_1002_anie_202302032 crossref_primary_10_1002_ange_202312745 crossref_primary_10_1021_jacs_6b11982 crossref_primary_10_1002_anie_202502840 crossref_primary_10_3390_molecules28114437 crossref_primary_10_1016_j_aca_2022_339834 crossref_primary_10_1016_j_jcis_2022_08_191 crossref_primary_10_1080_10934529_2018_1425022 crossref_primary_10_3390_chemosensors13020048 crossref_primary_10_1021_acs_jpcb_5c00564 crossref_primary_10_1016_j_dyepig_2022_110742 crossref_primary_10_1039_D5SC03155A crossref_primary_10_1002_cjoc_202401247 crossref_primary_10_1039_C9SC00913B crossref_primary_10_1021_jacs_7b11960 crossref_primary_10_1002_ange_202505794 crossref_primary_10_1016_j_jscs_2024_101862 crossref_primary_10_1002_chem_202005016 crossref_primary_10_1002_slct_201601569 crossref_primary_10_1039_D2QO01691E crossref_primary_10_1002_agt2_646 crossref_primary_10_1016_j_inoche_2024_113058 crossref_primary_10_1093_bulcsj_uoae135 crossref_primary_10_1016_j_electacta_2021_139151 crossref_primary_10_1002_chem_202005130 crossref_primary_10_1134_S1070428022080085 crossref_primary_10_1039_C7CC09405A crossref_primary_10_3390_chemosensors11010043 crossref_primary_10_1002_ange_202301612 crossref_primary_10_1002_open_201800085 crossref_primary_10_1021_jacs_1c05767 crossref_primary_10_1002_anie_202512873 crossref_primary_10_1016_j_molliq_2023_122838 crossref_primary_10_1016_j_molstruc_2023_136342 crossref_primary_10_1002_open_201900338 crossref_primary_10_1080_10610278_2024_2359949 crossref_primary_10_1002_ange_202507981 crossref_primary_10_1021_jacs_5c11036 crossref_primary_10_3390_molecules26092705 crossref_primary_10_1080_10610278_2018_1461873 crossref_primary_10_1002_anie_202201831 crossref_primary_10_1039_D4QI01394H crossref_primary_10_1021_jacs_2c10911 crossref_primary_10_1002_asia_202400554 crossref_primary_10_1039_C9ME00055K crossref_primary_10_1002_ejoc_201601583 crossref_primary_10_3389_fchem_2019_00354 crossref_primary_10_1002_chem_201703184 crossref_primary_10_1021_jacs_4c16764 crossref_primary_10_1002_ange_202110442 crossref_primary_10_1039_C7CS00063D crossref_primary_10_1080_10610278_2022_2046277 crossref_primary_10_1016_j_jphotochem_2020_113006 crossref_primary_10_3390_sym13020275 crossref_primary_10_1002_anie_202306722 crossref_primary_10_1039_D2QO01358D crossref_primary_10_1002_chem_202500705 crossref_primary_10_1021_jacs_4c05758 crossref_primary_10_1002_chem_201801717 crossref_primary_10_1039_D1SC01029H crossref_primary_10_1016_j_cclet_2023_109362 crossref_primary_10_1016_j_molstruc_2022_132901 crossref_primary_10_1002_chem_201800508 crossref_primary_10_3389_fchem_2021_701028 crossref_primary_10_1002_ejoc_202101484 crossref_primary_10_1038_s41467_025_58965_2 crossref_primary_10_1016_j_jmb_2019_01_021 crossref_primary_10_1016_j_ica_2025_122867 crossref_primary_10_1080_10610278_2019_1659269 crossref_primary_10_1002_anie_202513783 crossref_primary_10_1021_jacs_9b07253 crossref_primary_10_1002_cnma_202300124 crossref_primary_10_1002_anie_202301267 crossref_primary_10_1002_cctc_202301123 crossref_primary_10_1002_ceur_202400025 crossref_primary_10_1002_chem_201604921 crossref_primary_10_1002_ejoc_202300575 crossref_primary_10_1016_j_molliq_2020_113573 crossref_primary_10_1021_acs_inorgchem_5c00650 crossref_primary_10_1016_j_jinorgbio_2021_111562 crossref_primary_10_1016_j_saa_2025_126532 crossref_primary_10_1039_C9SC04300D crossref_primary_10_1002_anse_202500082 crossref_primary_10_1002_anie_202407575 crossref_primary_10_1002_ajoc_202500196 crossref_primary_10_1002_ange_202318368 crossref_primary_10_1002_cem_3409 crossref_primary_10_1002_slct_202300532 crossref_primary_10_1038_s44286_024_00037_1 crossref_primary_10_1002_anie_202406358 crossref_primary_10_1002_chem_202203212 crossref_primary_10_1016_j_chempr_2023_03_018 crossref_primary_10_1016_j_jphotochem_2021_113307 crossref_primary_10_1039_D0RA06195F crossref_primary_10_1039_D5SC00075K crossref_primary_10_3390_pharmaceutics15041285 crossref_primary_10_1016_j_jpba_2021_113947 crossref_primary_10_3390_M1853 crossref_primary_10_1002_chem_202400154 crossref_primary_10_1002_anie_202201700 crossref_primary_10_1039_D4SC03381G crossref_primary_10_1002_ejoc_201801320 crossref_primary_10_1002_ejoc_202101346 crossref_primary_10_1002_anie_202406353 crossref_primary_10_1002_anie_201910639 crossref_primary_10_1002_anie_202405388 crossref_primary_10_3390_molecules28217322 crossref_primary_10_3390_nano12091604 crossref_primary_10_1002_anie_202209305 crossref_primary_10_1039_D0RA04092D crossref_primary_10_1002_ange_202112513 crossref_primary_10_1007_s10847_020_01022_w crossref_primary_10_3390_chemosensors10030099 crossref_primary_10_1021_jacs_4c13264 crossref_primary_10_1002_cjoc_70132 crossref_primary_10_1016_j_bioorg_2021_105415 crossref_primary_10_1002_chem_202203469 crossref_primary_10_1039_D3SC03170E crossref_primary_10_1002_anie_202416022 crossref_primary_10_1039_D1QO01387D crossref_primary_10_1002_chem_202400385 |
| ContentType | Journal Article |
| DBID | NPM 7X8 |
| DOI | 10.1039/c6cc03888c |
| DatabaseName | PubMed MEDLINE - Academic |
| DatabaseTitle | PubMed MEDLINE - Academic |
| DatabaseTitleList | PubMed MEDLINE - Academic |
| Database_xml | – sequence: 1 dbid: NPM name: PubMed url: http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed sourceTypes: Index Database – sequence: 2 dbid: 7X8 name: MEDLINE - Academic url: https://search.proquest.com/medline sourceTypes: Aggregation Database |
| DeliveryMethod | no_fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1364-548X |
| ExternalDocumentID | 27779264 |
| Genre | Journal Article |
| GroupedDBID | --- -DZ -JG -~X 0-7 0R~ 29B 2WC 4.4 53G 5GY 6J9 705 70~ 7~J AAEMU AAHBH AAIWI AAJAE AAMEH AANOJ AAWGC AAXHV AAXPP ABASK ABDVN ABEMK ABJNI ABPDG ABRYZ ABXOH ACBEA ACGFO ACGFS ACIWK ACLDK ACNCT ADMRA ADSRN AEFDR AENEX AENGV AESAV AETIL AFLYV AFOGI AFRDS AFRZK AFVBQ AGEGJ AGKEF AGRSR AGSTE AHGCF ALMA_UNASSIGNED_HOLDINGS ANBJS ANUXI APEMP ASKNT AUDPV AZFZN BLAPV BSQNT C6K CS3 DU5 EBS ECGLT EE0 EF- EJD F5P GGIMP GNO H13 HZ~ H~N IDZ IH2 J3I M4U N9A NPM O9- P2P R7B R7C R7D RAOCF RCNCU ROL RPMJG RRA RRC RSCEA SJN SKA SKF SKH SLH TN5 TWZ UPT VH6 VQA WH7 X7L 7X8 AAFBY AGMRB AKMSF ALUYA R56 |
| ID | FETCH-LOGICAL-c455t-c34b3db9246ebbd62bfa2484cab168cdd6f214b8c0d0fd8c58459dc51e3eb75a2 |
| IEDL.DBID | 7X8 |
| ISICitedReferencesCount | 786 |
| ISICitedReferencesURI | http://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=Summon&SrcAuth=ProQuest&DestLinkType=CitingArticles&DestApp=WOS_CPL&KeyUT=000387025600001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| ISSN | 1364-548X |
| IngestDate | Sun Nov 09 04:38:42 EST 2025 Wed Feb 19 02:41:07 EST 2025 |
| IsDoiOpenAccess | false |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 87 |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c455t-c34b3db9246ebbd62bfa2484cab168cdd6f214b8c0d0fd8c58459dc51e3eb75a2 |
| Notes | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
| ORCID | 0000-0002-1200-8814 |
| OpenAccessLink | https://pubs.rsc.org/en/content/articlepdf/2016/cc/c6cc03888c |
| PMID | 27779264 |
| PQID | 1835660957 |
| PQPubID | 23479 |
| ParticipantIDs | proquest_miscellaneous_1835660957 pubmed_primary_27779264 |
| PublicationCentury | 2000 |
| PublicationDate | 2016-01-01 |
| PublicationDateYYYYMMDD | 2016-01-01 |
| PublicationDate_xml | – month: 01 year: 2016 text: 2016-01-01 day: 01 |
| PublicationDecade | 2010 |
| PublicationPlace | England |
| PublicationPlace_xml | – name: England |
| PublicationTitle | Chemical communications (Cambridge, England) |
| PublicationTitleAlternate | Chem Commun (Camb) |
| PublicationYear | 2016 |
| SSID | ssj0000158 |
| Score | 2.664679 |
| Snippet | Data analysis is central to understanding phenomena in host-guest chemistry. We describe here recent developments in this field starting with the revelation... |
| SourceID | proquest pubmed |
| SourceType | Aggregation Database Index Database |
| StartPage | 12792 |
| Title | The death of the Job plot, transparency, open science and online tools, uncertainty estimation methods and other developments in supramolecular chemistry data analysis |
| URI | https://www.ncbi.nlm.nih.gov/pubmed/27779264 https://www.proquest.com/docview/1835660957 |
| Volume | 52 |
| WOSCitedRecordID | wos000387025600001&url=https%3A%2F%2Fcvtisr.summon.serialssolutions.com%2F%23%21%2Fsearch%3Fho%3Df%26include.ft.matches%3Dt%26l%3Dnull%26q%3D |
| hasFullText | |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://cvtisr.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1Na9wwEBVtU2gu6Xeb9IMp9Lgia1uy5FMJoaGUdsmhLXtbpBkJAqm9jZ1AflH_ZkaWTXopFHrxbczADDNPo9F7QrwvYhWtIycDkZbKhkI23Iakpcpz-6UCx63KH1_MamXX6-Z0Grj101rlXBPHQk0dphn5IaceIw8GBObD9pdMqlHpdnWS0LgrdiqGMimrzdr-QR816nMWVa0kI_P1TE9aNYdYIyYiFIt_h5Zjizl5-L_OPRJ7E7iEo5wNj8Wd0D4RD45nTben4jdnBVBCfdBFYOwHnzsP2_NuWMAw0pynt2F4vYCkqgVTewTXEmRKDRi67rxfAHfDvEswXEPi6cgPICHrUffZIEFLoNulpB7O-JeX2wv3c9bkBZx9g7SqynaZIuWZ-H7y8dvxJzlJNUhUWg8SK-Ur8nyYq4P3VJc-ulJZhc4XtUWiOpaF8haXtIxkkWGPbgh1EargjXblc3Gv7drwUkDiDEjnHrWMWrnovCZcIgbjamecpn3xbo7Bhj1M9xuuDd1lv7mNwr54kQO52WbOjk1pjGkY_B38g_UrscuwaBq0vBY7kQtBeCPu49Vw1l-8HXOMv6vTrzei7eKn |
| linkProvider | ProQuest |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=The+death+of+the+Job+plot%2C+transparency%2C+open+science+and+online+tools%2C+uncertainty+estimation+methods+and+other+developments+in+supramolecular+chemistry+data+analysis&rft.jtitle=Chemical+communications+%28Cambridge%2C+England%29&rft.au=Brynn+Hibbert%2C+D&rft.au=Thordarson%2C+Pall&rft.date=2016-01-01&rft.issn=1364-548X&rft.eissn=1364-548X&rft.volume=52&rft.issue=87&rft.spage=12792&rft_id=info:doi/10.1039%2Fc6cc03888c&rft.externalDBID=NO_FULL_TEXT |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=1364-548X&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=1364-548X&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=1364-548X&client=summon |