cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.5682574.v2
title: Rank Conditional Coverage and Confidence Intervals in High-Dimensional Problems

description: Confidence interval procedures used in low-dimensional settings are often inappropriate for high-dimensional applications. When many parameters are estimated, marginal confidence intervals associated with the most significant estimates have very low coverage rates: They are too small and centered at biased estimates. The problem of forming confidence intervals in high-dimensional settings has previously been studied through the lens of selection adjustment. In that framework, the goal is to control the proportion of noncovering intervals formed for selected parameters. In this article, we approach the problem by considering the relationship between rank and coverage probability. Marginal confidence intervals have very low coverage rates for the most significant parameters and high rates for parameters with more boring estimates. Many selection adjusted intervals have the same behavior despite controlling the coverage rate within a selected set. This relationship between rank and coverage rate means that the parameters most likely to be pursued further in follow-up or replication studies are the least likely to be covered by the constructed intervals. In this article, we propose rank conditional coverage (RCC) as a new coverage criterion for confidence intervals in multiple testing/covering problems. The RCC is the expected coverage rate of an interval given the significance ranking for the associated estimator. We also propose two methods that use bootstrapping to construct confidence intervals that control the RCC. Because these methods make use of additional information captured by the ranks of the parameter estimates, they often produce smaller intervals than marginal or selection adjusted methods. These methods are implemented in R (R Core Team, 2017) in the package rcc available on CRAN at <i>https://cran.r-project.org/web/packages/rcc/index.html</i>. Supplementary material for this article is available online.
DOI: 10.14272/myngagfsazsuro-tvmliusisa-n.1
title: Diethyl 4,4'-(10,20-bis(2,6-dimethoxyphenyl)porphyrin-5,15-diyl)dibenzoate
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+

description: This dataset contains experimental data from a sample (InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/myngagfsazsuro-tvmliusisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2834 (vw), 1710 (w), 1605 (w), 1584 (w), 1469 (w), 1430 (w), 1400 (vw), 1365 (vw), 1270 (w), 1248 (w), 1178 (w), 1106 (w), 1020 (w), 981 (w), 963 (w), 866 (vw), 828 (w), 796 (w), 762 (w), 720 (w), 618 (w), 531 (vw), 399 (vw) cm–1.
DOI: 10.6084/m9.figshare.5682574.v1
title: Rank conditional coverage and confidence intervals in high dimensional problems

description: Confidence interval procedures used in low dimensional settings are often inappropriate for high dimensional applications. When many parameters are estimated, marginal confidence intervals associated with the most significant estimates have very low coverage rates: They are too small and centered at biased estimates. The problem of forming confidence intervals in high dimensional settings has previously been studied through the lens of selection adjustment. In that framework, the goal is to control the proportion of non-covering intervals formed for selected parameters. In this paper we approach the problem by considering the relationship between rank and coverage probability. Marginal confidence intervals have very low coverage rates for the most significant parameters and high rates for parameters with more boring estimates. Many selection adjusted intervals have the same behavior despite controlling the coverage rate within a selected set. This relationship between rank and coverage rate means that the parameters most likely to be pursued further in follow-up or replication studies are the least likely to be covered by the constructed intervals. In this paper, we propose rank conditional coverage (RCC) as a new coverage criterion for confidence intervals in multiple testing/covering problems. The RCC is the expected coverage rate of an interval given the significance ranking for the associated estimator. We also propose two methods that use bootstrapping to construct confidence intervals that control the RCC. Because these methods make use of additional information captured by the ranks of the parameter estimates, they often produce smaller intervals than marginal or selection adjusted methods. These methods are implemented in R (R Core Team, 2017) in the package rcc available on CRAN at https://cran.r-project.org/web/packages/rcc/index.html.
DOI: 10.14272/myngagfsazsuro-tvmliusisa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 878 (90) [M]+, 879 (100) [M + H]+, 880 (49) [M + H]+, 881 (15) [M + H]+.HRMS (C54H47O8N4): calc. 879.3394, found 879.3396.
DOI: 10.14272/myngagfsazsuro-tvmliusisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 56.2 (+, 4 × OCH3), 61.4 (–, 2 × CH2), 104.4 (+, CH), 112.8 (Cq), 117.9 (Cq), 119.9 (Cq), 127.9 (+, CH), 129.8 (Cq), 130.4 (+, CH), 134.6 (+, CH), 147.6 (Cq), 160.7 (Cq), 167.1 (Cq, 2 × COO). Distribution of remaining carbons (34C) on listed signals not clear.
DOI: 10.6084/m9.figshare.5682571
title: OutputLabels

description: Desired output labels of rural images, for a binary classifier.The first 1000 data belong to the rural label, the remaining belong to the non-rural label.
DOI: 10.14272/myngagfsazsuro-tvmliusisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H46N4O8/c1-7-65-53(59)33-19-15-31(16-20-33)47-35-23-27-39(55-35)49(51-43(61-3)11-9-12-44(51)62-4)41-29-25-37(57-41)48(32-17-21-34(22-18-32)54(60)66-8-2)38-26-30-42(58-38)50(40-28-24-36(47)56-40)52-45(63-5)13-10-14-46(52)64-6/h9-30,55,58H,7-8H2,1-6H3/b47-35-,47-36-,48-37-,48-38-,49-39+,49-41+,50-40+,50-42+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = –2.63 (bs, 2H, 2 × NH), 1.55 (t, 3J = 7.1 Hz, 6H, 2 × CH2CH3), 3.52 (s, 12H, 4 × OCH3), 4.58 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.01 (d, 3J = 8.6 Hz, 4H, 4 × m‑CHArOMe), 7.73 (t, 3J = 8.5 Hz, 2H, 2 × p‑CHArOMe), 8.30 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.42 (d, 3J = 8.1 Hz, 4H, 4 × m‑CHAr), 8.73 (d, 3J = 4.7 Hz, 4H, 4 × CHPyr), 8.79 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of DMF (2.88 and 2.95 ppm) and water (1.52 ppm).
DOI: 10.6084/m9.figshare.5682568
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.6084/m9.figshare.5682568.v1
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.14272/nmwaapdynrkncn-iibwnchysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH2CH3), 40.9 (+, 4 × NCH3), 61.4 (–, 2 × CH2), 110.9 (+, CH), 118.7 (Cq), 121.4 (Cq), 128.0 (+, CH), 129.9 (Cq), 130.1 (Cq), 134.7 (+, CH), 135.9 (+, CH), 147.3 (Cq), 150.1 (Cq), 167.1 (Cq, 2 × COO). Distribution of remaining carbons(34C) on listed signals not clear. Impurities: Spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/nmwaapdynrkncn-iibwnchysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2851 (vw), 1719 (w), 1605 (w), 1522 (w), 1471 (w), 1442 (w), 1401 (w), 1356 (w), 1266 (m), 1192 (w), 1096 (w), 1023 (w), 982 (w), 966 (w), 865 (w), 847 (w), 802 (w), 761 (w), 735 (w), 635 (vw), 579 (vw), 557 (vw), 502 (vw), 417 (vw) cm–1.
DOI: 10.14272/nmwaapdynrkncn-iibwnchysa-n.1
title: Diethyl 4,4'-(10,20-bis(4-(N,N-dimethylamin)phenyl)porphy-rin-5,15-diyl)dibenzoate
title: InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-

description: This dataset contains experimental data from a sample (InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.6084/m9.figshare.5682568.v2
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.14272/nmwaapdynrkncn-iibwnchysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 844 (83) [M]+, 845 (100) [M + H]+, 846 (58) [M + H]+, 847 (23) [M + H]+.HRMS (C54H49O4N6): calcd 845.3815, found 845.3815.
DOI: 10.14272/nmwaapdynrkncn-iibwnchysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C54H48N6O4/c1-7-63-53(61)37-13-9-33(10-14-37)49-41-25-29-45(55-41)51(35-17-21-39(22-18-35)59(3)4)47-31-27-43(57-47)50(34-11-15-38(16-12-34)54(62)64-8-2)44-28-32-48(58-44)52(46-30-26-42(49)56-46)36-19-23-40(24-20-36)60(5)6/h9-32,55,58H,7-8H2,1-6H3/b49-41-,49-42-,50-43-,50-44-,51-45-,51-47-,52-46-,52-48-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.67 (bs, 2H, 2 × NH), 1.56 (t, 3J = 7.1 Hz, 6H, 2 × CH2CH3), 3.24 (s, 12H, 4 × NCH3), 4.59 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.11 (d, 3J = 8.7 Hz, 4H, 4 × CHArN), 8.08 (d, 3J = 8.5 Hz, 4H, 4 × CHArN), 8.32 (d, 3J = 8.2 Hz, 4H, 4 × o‑CHAr), 8.45 (d, 3J = 8.2 Hz, 4H, 4 × m‑CHAr), 8.77 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 8.97 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: Spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.55 ppm).
DOI: 10.6084/m9.figshare.5682568.v3
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.6084/m9.figshare.5682568.v5
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.6084/m9.figshare.5682568.v4
title: Synapse Quantification FIJI Macro

description: We have generated an automated FIJI image analysis workflow that rapidly and objectively quantifies synaptic puncta in user-defined anatomic regions.
DOI: 10.6084/m9.figshare.5682565
title: Effects of genetic variants of <i>ST8SIA2</i> and <i>NCAM1</i> genes on seasonal mood changes and circadian preference in the general population

description: <i>ST8SIA2</i> and <i>NCAM1</i> are functionally related genes forming polysialic acid (PSA) - neural cell adhesion molecule (NCAM) complex in suprachiasmatic nucleus (SCN), the regulating site of circadian biological rhythm. In this study, the relationship of <i>ST8SIA2</i> and <i>NCAM1</i> with circadian and seasonal rhythms of human behavior was explored. Subjects were 261 healthy Korean adults who were free of any history of clinically significant psychiatric symptoms. The phenotypes were circadian preference and seasonal change of mood and behavior (seasonality) measured by the Composite Scale of Morningness and the Seasonal Pattern Assessment Questionnaire, respectively. Thirty-four single nucleotide polymorphisms (SNPs) across the <i>ST8SIA2</i> region and 15 SNPs of <i>NCAM1</i> were analyzed. A nominally significant association with seasonality and circadian preference was observed in 21 variants of both genes. After corrections for multiple testing, associations of 8 SNPs of <i>ST8SIA2</i> and 2 SNPs of <i>NCAM1</i> with seasonality remained significant. Some of these SNPs were also associated with psychiatric disorders in previous studies. This study demonstrated a meaningful and/or suggestive evidence of association between behavioral phenotypes reflecting human biological rhythm and two interplaying genes involved in the plasticity of SCN’s neuronal network.
DOI: 10.14272/yuloxmpegrbbmw-ikrwvgbnsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA): m/z (%) = 1092 (67) [M]+, 1093 (100) [M + H]+, 1094 (65) [M + H]+, 1095 (28) [M + H]+.HRMS (C74H57N6O4): calc. 1093.4436, found 1093.4392.
DOI: 10.6084/m9.figshare.5682565.v1
title: Effects of genetic variants of <i>ST8SIA2</i> and <i>NCAM1</i> genes on seasonal mood changes and circadian preference in the general population

description: <i>ST8SIA2</i> and <i>NCAM1</i> are functionally related genes forming polysialic acid (PSA) - neural cell adhesion molecule (NCAM) complex in suprachiasmatic nucleus (SCN), the regulating site of circadian biological rhythm. In this study, the relationship of <i>ST8SIA2</i> and <i>NCAM1</i> with circadian and seasonal rhythms of human behavior was explored. Subjects were 261 healthy Korean adults who were free of any history of clinically significant psychiatric symptoms. The phenotypes were circadian preference and seasonal change of mood and behavior (seasonality) measured by the Composite Scale of Morningness and the Seasonal Pattern Assessment Questionnaire, respectively. Thirty-four single nucleotide polymorphisms (SNPs) across the <i>ST8SIA2</i> region and 15 SNPs of <i>NCAM1</i> were analyzed. A nominally significant association with seasonality and circadian preference was observed in 21 variants of both genes. After corrections for multiple testing, associations of 8 SNPs of <i>ST8SIA2</i> and 2 SNPs of <i>NCAM1</i> with seasonality remained significant. Some of these SNPs were also associated with psychiatric disorders in previous studies. This study demonstrated a meaningful and/or suggestive evidence of association between behavioral phenotypes reflecting human biological rhythm and two interplaying genes involved in the plasticity of SCN’s neuronal network.
DOI: 10.14272/yuloxmpegrbbmw-ikrwvgbnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3309, 3027, 2975, 2925, 1711, 1587, 1487, 1400, 1366, 1327, 1312, 1266, 1221, 1176, 1154, 1098, 1020, 992, 982, 965, 878, 870, 850, 796, 747, 735, 713, 693, 645, 633, 620, 564, 535, 507, 442, 408, 392 cm–1.
DOI: 10.14272/yuloxmpegrbbmw-ikrwvgbnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 14.7 (+, 2 × CH3), 61.5 (–, 2 × CH2), 119.1 (Cq), 120.7 (Cq), 121.3 (+, CH), 123.6 (+, CH), 125.1 (+, CH), 128.0 (+, CH), 129.7 (+, CH), 130.1 (Cq), 134.7 (+, CH), 135.6 (Cq), 135.7 (+, CH), 147.1 (Cq), 147.8 (Cq), 147.9 (Cq), 167.0 (Cq, 2 × COO). Distribution of remaining carbon atoms (54C) on listed signals not clear. Impurities: spectrum contains signal of grease (29.9 ppm).
DOI: 10.14272/yuloxmpegrbbmw-ikrwvgbnsa-n.1
title: Diethyl 4,4'-(10,20-bis(4-(N,N-diphenylamin)phenyl)porphy-rin-5,15-diyl)dibenzoate
title: InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-

description: This dataset contains experimental data from a sample (InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS)
DOI: 10.14272/yuloxmpegrbbmw-ikrwvgbnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C74H56N6O4/c1-3-83-73(81)53-29-25-49(26-30-53)69-61-41-45-65(75-61)71(51-33-37-59(38-34-51)79(55-17-9-5-10-18-55)56-19-11-6-12-20-56)67-47-43-63(77-67)70(50-27-31-54(32-28-50)74(82)84-4-2)64-44-48-68(78-64)72(66-46-42-62(69)76-66)52-35-39-60(40-36-52)80(57-21-13-7-14-22-57)58-23-15-8-16-24-58/h5-48,75,78H,3-4H2,1-2H3/b69-61-,69-62-,70-63-,70-64-,71-65-,71-67-,72-66-,72-68-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.73 (bs, 2H, 2 × NH), 1.57 (t, 3J = 7.2 Hz, 6H, 2 × CH3), 4.60 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 7.15 (app. p, J = 4.3 Hz, 4H, 4 × CHPh), 7.41 (app. d, J = 4.3 Hz, 16H, 16 × CHPh), 7.45 (d, 3J = 8.5 Hz, 4H, 4 × CHArN), 8.06 (d, 3J = 8.5 Hz, 4H, 4 × CHArN), 8.32 (d, 3J = 8.3 Hz, 4H, 4 × o‑CHAr), 8.47 (d, 3J = 8.5 Hz, 4H, 4 × m‑CHAr), 8.82 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.01 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr). Impurities: spectrum contains signals of grease (0.80‒0.90 and 1.26 ppm) and water (1.54 ppm).
DOI: 10.14272/kefpvmxshbfaek-ztrvsjdysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = –2.87 (bs, 2H, 2 × NH), 1.56 (t, 3J = 7.2 Hz, 6H, 2 × CH3), 4.59 (q, 3J = 7.1 Hz, 4H, 2 × CH2), 8.17 (d, 3J = 5.9 Hz, 4H, 4 × o‑CHPyridin), 8.30 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 8.47 (d, 3J = 8.2 Hz, 4H, 4 × CHAr), 8.84 (d, 3J = 4.9 Hz, 4H, 4 × CHPyr), 8.87 (d, 3J = 4.8 Hz, 4H, 4 × CHPyr), 9.05 (d, 3J = 5.9 Hz, 4H, 4 × m‑CHPyridin). Impurities: spectrum contains signals of grease/n-hexane (0.80‒0.90 and 1.26 ppm) and water (1.59 ppm).
DOI: 10.14272/kefpvmxshbfaek-ztrvsjdysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C48H36N6O4/c1-3-57-47(55)33-9-5-29(6-10-33)43-35-13-17-39(51-35)45(31-21-25-49-26-22-31)41-19-15-37(53-41)44(30-7-11-34(12-8-30)48(56)58-4-2)38-16-20-42(54-38)46(32-23-27-50-28-24-32)40-18-14-36(43)52-40/h5-28,51,54H,3-4H2,1-2H3/b43-35-,43-36-,44-37-,44-38-,45-39-,45-41-,46-40-,46-42-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2921 (m), 2852 (m), 1714 (w), 1606 (w), 1590 (w), 1559 (w), 1451 (w), 1402 (w), 1366 (w), 1308 (vw), 1266 (m), 1179 (w), 1096 (w), 1021 (w), 980 (w), 967 (w), 881 (w), 865 (w), 846 (w), 803 (m), 759 (w), 726 (m), 656 (w), 564 (w), 525 (w), 494 (vw), 459 (w) cm–1.