cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/depaqxngcwjtsc-oeqaeztdsa-n.1
title: C28H31BrO4Si
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26+,28-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26+,28-/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/depaqxngcwjtsc-oeqaeztdsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26+,28-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.00 (dd, 3J = 7.7 Hz, 4J = 1.3 Hz, 1H, CHAr), 7.87 (dd, 3J = 7.7 Hz, 4J = 1.3 Hz, 1H, CHAr), 7.78 (dd, 3J = 7.8 Hz, 4J = 1.7 Hz, 1H, CHAr), 7.72 (td, 3J = 7.6 Hz, 4J = 1.4 Hz, 1H, CHAr), 7.65 (td, 3J = 7.5 Hz, 4J = 1.3 Hz, 1H, CHAr), 7.41 (dd, 3J = 8.1 Hz, 4J = 1.2 Hz, 1H, CHAr), 7.37 (td, 3J = 7.6 Hz, 4J = 1.2 Hz, 1H, CHAr), 7.26–7.22 (m, 1H, CHAr), 5.48–5.44 (m, 1H, C=CH), 5.31 (s, 1H, C(OTBDMS)H), 4.02 (dd, 3J = 10.7, 7.8 Hz, 1H, COCH), 2.63–2.56 (m, 1H, CHH), 2.08–2.00 (m, 1H, CHH), 1.98–1.95 (m, 3H, CH3), 0.87 (s, 9H, SiC(CH3)3), 0.18 (s, 3H, SiCH3), –0.02 (s, 3H, SiCH3).Impurities: spectrum contains ethyl acetate signals at 4.12, 2.05 and 1.26 ppm,a water signal at 1.56 ppm, unknown signals at 0.50, –0.38 and –0.70 ppm and grease signal at 0.07 ppm.
DOI: 10.14272/depaqxngcwjtsc-oeqaeztdsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26+,28-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ): 2925 (w), 2851 (w), 1708 (s), 1693 (vs), 1591 (m), 1462 (w), 1428 (w), 1265 (s), 1231 (vs), 1071 (vs), 1057 (vs), 1006 (s), 953 (m), 932 (m), 888 (vs), 858 (m), 834 (vs), 810 (vs), 768 (vs), 722 (s), 673 (s), 646 (m), 602 (s), 568 (m), 533 (m), 395 (w) cm–1.
DOI: 10.14272/depaqxngcwjtsc-ptjqvgqksa-n.1
title: C28H31BrO4Si
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/depaqxngcwjtsc-ptjqvgqksa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB(m/z, 3-NBA): 539/541 (13/11) [M+H]+, 281 (27), 207 (30), 185 (100). HRMS-FAB (m/z): [M]+ calcd for C28H3279BrO4Si,539.1253; found, 539.1252.
DOI: 10.14272/depaqxngcwjtsc-ptjqvgqksa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.16–8.09 (m, 2H, CHAr), 8.04–8.00 (m, 1H, CHAr), 7.74 (pd, 3J = 7.3 Hz, 4J = 1.6 Hz, 2H, CHAr), 7.62 (dd, 3J = 8.0 Hz, 4J = 1.2 Hz, 1H, CHAr), 7.39 (td, 3J = 7.6 Hz, 4J = 1.2 Hz, 1H, CHAr), 7.28–7.23 (m, 1H, CHAr), 5.62–5.58 (m, 1H, C=CH), 4.74 (s, 1H, C(OTBDMS)H), 3.97 (d, 3J = 8.0 Hz, 1H, COCH), 3.39–3.24 (m, 1H, CHH), 2.23–2.14 (m, 1H, CHH), 1.28–1.26 (m, 3H, CH3), 0.50 (s, 9H, SiC(CH3)3), –0.13 (s, 3H, SiCH3), –0.70 (s, 3H, SiCH3). Impurities: spectrum contains water signal at 1.56 ppm.
DOI: 10.14272/depaqxngcwjtsc-ptjqvgqksa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 198.2 (Cq, 1 × C=O), 197.3 (Cq, 1 × C=O), 195.1 (Cq, 1 × C=O), 139.3 (Cq, 1 × CqAr), 137.3 (Cq, 1 × CqAr), 134.9 (Cq, 1 × CqAr), 134.6 (+, 1 × CHAr), 134.5 (+, 1 × CHAr), 133.3 (+, 1 × CHAr), 133.0 (Cq, 1 × Cq), 131.3 (+, 1 × CHAr), 128.5 (+, 1 × CHAr), 127.6 (+, 1 × CHAr), 127.0 (+, 1 × C=CH), 126.5 (+, 1 × CHAr), 126.3 (+, 1 × CHAr), 121.4 (Cq, 1 × CqAr), 73.6 (+, 1 × C(OTBDMS)H), 72.0 (Cq, 1 × Cq), 45.1 (+, 1 × COCH), 25.4 (+, 3 × CH3), 22.2 (+, 1 × CH3), 20.9 (–, 1 × CH2), 18.1 (Cq, 1 × Cq), –4.8 (+, 1 × SiCH3), –4.9 (+, 1 × SiCH3).
DOI: 10.17632/bhbgnwsrm8.2
title: Data for: The spatial production of simulacrascape in urban China: economic function, local identity and cultural authenticity

description: Following the paradigm of architectural anthropology, we have collected abundant qualitative data including interview data, urban policy documents and online media data through interview, participative observation in fieldworks as well as web-crawling technique; then these data have been processed by discourse analysis. The qualitative data contain three parts: 1) First-hand data acquired by semi-structural interviews and participative observations in fieldwork. Please be noted that our first-hand qualitative data obtained by interviews are confidential and cannot be disclosed due to the non-disclosure agreement. We will disclose the guideline of interview. 2) Second-hand data including 11 local urban policies and planning documents (3 of them are internal document); 3) Online media data acquired by web-crawling technique form major Chinese online media platforms, including both official and private media coverage.
DOI: 10.17632/jd2y7y9xyz.2
title: Dataset

description: Dataset
DOI: 10.17632/jd2y7y9xyz.3
title: Data and supplemental material

description: Data and supplemental material
DOI: 10.17632/p67yb9z8ph.1
title: Dataset of determinants to health workers readiness towards e-pregnancy monitoring system

description: This data provides information concerning the current implementation performed during the antenatal care service in primary health care and the factors related to readiness to adopt an electronic monitoring system.
DOI: 10.5281/zenodo.3814192
title: Molecular dynamics simulation data of regulatory ACT domain dimer of human phenylalanine hydroxylase (PAH) (with unbound ligand)

description: Raw data of molecular dynamics simulations of regulatory ACT domain dimer with unbound ligands. Simulation starts from the crystal pose (PDB: 5FII) and is motivated by this paper: Yunhui Ge, Elias Borne, Shannon Stewart, Michael R. Hansen, Emilia C. Arturo, Eileen K. Jaffe and Vincent A. Voelz. <em>Simulation of the regulatory ACT domain of human PAH unveil the mechanism of phenylalanine binding.</em> J. Biol. Chem., 2018, 293(51), pp 19532-19543
DOI: 10.5281/zenodo.3814193
title: Molecular dynamics simulation data of regulatory ACT domain dimer of human phenylalanine hydroxylase (PAH) (with unbound ligand)

description: Raw data of molecular dynamics simulations of regulatory ACT domain dimer with unbound ligands. Simulation starts from the crystal pose (PDB: 5FII) and is motivated by this paper: Yunhui Ge, Elias Borne, Shannon Stewart, Michael R. Hansen, Emilia C. Arturo, Eileen K. Jaffe and Vincent A. Voelz. <em>Simulation of the regulatory ACT domain of human PAH unveil the mechanism of phenylalanine binding.</em> J. Biol. Chem., 2018, 293(51), pp 19532-19543
DOI: 10.5286/isis.e.rb1920617-3
title: Layered Honeycomb Frameworks for Potassium-ion Battery Applications: Part II
DOI: 10.1285/i20705948v13n1p164
title: A robust Condence Interval Based on Modied Trimmed Standard Deviation for the Mean of Positively Skewed Populations

description: In this study, we propose a robust confidence interval for the mean of skewed populations. It is simple adjustment of the Student-t confidence interval based on the trimmed mean and the modified trimmed standard deviation. The proposed confidence interval is compared with existing confidence intervals in terms of coverage probability and average width for normal and skewed distributions with different parameter and skewness. The simulation study shows that the proposed robust confidence interval performs the best among the compared confidence intervals and it is better than the classical Student-t confidence interval. Also, proposed confidence interval has narrowest average width in all sample sizes. In addition to the simulation,some real-life examples have been considered for illustrating which support the findings of the simulation study. Consequently, we recommend confidence interval based on trimmed mean and the modified trimmed standard deviation to estimate the mean of positively skewed populations.
DOI: 10.14272/depaqxngcwjtsc-ptjqvgqksa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H31BrO4Si/c1-17-15-16-21-23(30)18-11-7-8-12-19(18)24(31)28(21,25(32)20-13-9-10-14-22(20)29)26(17)33-34(5,6)27(2,3)4/h7-15,21,26H,16H2,1-6H3/t21-,26-,28-/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ): 1701 (vs), 1672 (s), 1594 (w), 1425 (w), 1252 (vs), 1220 (m), 1075 (vs), 1051 (vs), 1014 (m), 870 (m), 858 (m), 837 (vs), 806 (m), 783 (vs), 764 (vs), 751 (m), 737 (vs), 718 (s), 703 (s), 684 (s), 639 (w), 606 (m), 582 (w), 541 (m), 460 (m), 439 (w), 415 (m), 392 (m) cm–1.
DOI: 10.14272/xqbnrfktlbhetj-fddchvkysa-n.1
title: C23H19BrO4
title: InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/xqbnrfktlbhetj-fddchvkysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3‑NBA): 439/441 (9/8) [M+H]+, 225 (41), 215 (100). HRMS-FAB (m/z): [M]+ calcd for C23H2079BrO4Si, 439.0545; found, 439.0544.
DOI: 10.14272/xqbnrfktlbhetj-fddchvkysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.13 (dd, 3J = 7.6 Hz, 4J = 1.5 Hz, 1H, CHAr), 8.02 (dd, 3J = 7.6 Hz, 4J = 1.4 Hz, 1H, CHAr), 7.80–7.70 (m, 2H, CHAr), 7.41 (d, 3J = 8.8 Hz, 1H, CHAr), 6.78 (dd, 3J = 8.8 Hz, 4J = 3.0 Hz, 1H, CHAr), 6.72 (d, 4J = 3.0 Hz, 1H, CHAr), 5.33–5.31 (m, 1H, C=CH), 3.75–3.72 (m, 4H, CH, OCH3), 2.92–2.87 (m, 1H, CHH), 2.51–2.45 (m, 1H, CHH), 2.30–2.23 (m, 2H, CH2), 1.63 (d, 4J = 1.9 Hz, 3H, CH3). Impurities: spectrum contains signals of the other regiosisomer (for example 6.66, 5.38, 3.61, 2.84, 2.38 and 2.15 ppm.
DOI: 10.14272/xqbnrfktlbhetj-fddchvkysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 199.9 (Cq, 1 × C=O), 196.2 (Cq, 1 × C=O), 194.5 (Cq, 1 × C=O), 158.1 (Cq, 1 × CqAr), 139.7 (Cq, 1 × CqAr), 135.2 (+, 1 × CHAr), 134.7 (+, 1 × CHAr), 134.3 (+, 1 × CHAr), 134.2 (Cq, 1 × CqAr), 133.1 (Cq, 1 × CqAr), 132.2 (Cq, 1 × CqAr), 127.3 (+, 1 × CHAr), 127.1 (+, 1 × CHAr), 117.8 (+, 1 × C=CH), 117.2 (+, 1 × CHAr), 113.3 (+, 1 × CHAr), 110.0 (Cq, 1 × Cq), 67.7 (Cq, 1 × Cq), 55.7 (+, 1 × OCH3), 49.9 (+, 1 × CH), 30.2 (–, 1 × CH2), 28.6 (–, 1 × CH2), 23.1 (+, 1 × CH3).Impurities: spectrum contains signals of the other regioisomer (for example 199.7, 196.5, 194.1, 139.7, 134.7, 134.3, 133.1, 131.1, 118.7, 109.8, 68.9, 49.4, 32.6, 26.2, 23.4 ppm).
DOI: 10.7910/dvn/28075/65krl0
title: events.2020.20200506093336.tab.zip

description: Event data for 2020 through end of April. Purely US domestic events are omitted.
DOI: 10.1285/i20705948v13n1p183
title: Perception of Crime and Actual Data: A Spatial and Temporal Analysis of Crime in Chicago

description: There is an increasing level of concern about crime and violence in most countries, especially in urban areas. However, data on crime rates have been in a decreasing trend in most countries, especially in the USA. The goal of this paper is to study of the prevalence of violent crimes in Chicago, their spatial neighborhood dependence structure and effect of laws and police enforcement on the rates of crime through time. We analyze thousands of registered cases between 2003 and 2017. In contrast with perceived crime in America, time series data analysis using ARMA models demonstrated that the rates of most violent crimes in Chicago have been decreasing steadily since 2003, and are much lower compared to the beginning of the millennium. The only exception is aggravated assault, which presented a slight increase in the past couple years.
DOI: 10.14272/uwstxcxpgigfcc-htapyjjxsa-n.1
title: C22H17BrO3
title: InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/uwstxcxpgigfcc-htapyjjxsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3‑NBA): 409/411 (16/14) [M+H]+, 408/410 (2/6) [M]+, 225 (43), 183/185 (100/98).HRMS-FAB (m/z): [M]+ calcd for C21H1679BrO3N, 409.0314; found, 409.0314.
DOI: 10.14272/uwstxcxpgigfcc-htapyjjxsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (300 MHz, CDCl3, ppm) δ = 8.14 (dd, 3J = 7.6 Hz, 4J = 1.5 Hz, 1H, CHAr), 8.03 (dd, 3J = 7.6 Hz, 4J = 1.5 Hz, 1H, CHAr), 7.83–7.70 (m, 2H, CHAr), 7.60–7.52 (m, 1H, CHAr), 7.34–7.13 (m, 3H, CHAr), 5.34–5.30 (m, 1H, C=CH), 3.74 (t, 3J = 7.6 Hz, 1H, CH), 2.93–2.85 (m, 1H, CHH), 2.51–2.44 (m, 1H, CHH), 2.30–2.25 (m, 2H, CH2), 1.64 (s, 3H, CH3). Impurities: spectrum contains unknown signals at 6.97, 1.49, 1.36, 1.31, 1.27, 1.19 and 0.92 ppm and signals of the other regioisomer (for example 7.95, 7.67, 7.36, 5.38, 3.65, 2.80, 2.38, 1.61).
DOI: 10.14272/uwstxcxpgigfcc-htapyjjxsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 200.1 (Cq, 1 × C=O), 196.2 (Cq, 1 × C=O), 194.5 (Cq, 1 × C=O), 139.1 (Cq, 1 × CqAr), 135.3 (+, 1 × CHAr), 134.3 (+, 1 × CHAr), 134.2 (Cq, 1 × CqAr), 134.0 (+, 1 × CHAr), 133.1 (Cq, 1 × CqAr), 132.2 (Cq, 1 × CqAr), 131.5 (+, 1 × CHAr), 127.4 (+, 1 × CHAr), 127.2 (+, 1 × CHAr), 127.1 (+, 1 × CHAr), 126.8 (+, 1 × CHAr), 120.0 (Cq, 1 × Cq), 117.8 (+, 1 × C=CH), 67.8 (Cq, 1 × Cq), 50.0 (+, 1 × CH), 30.2 (–, 1 × CH2), 28.7 (–, 1 × CH2), 23.14 (+, 1 × CH3).Impurities: spectrum contains unknown signals at 68.9, 26.1, 23.3 and 10.0 ppm and signals of the other regioisomer (for example 199.9, 196.5, 194.1, 134.0, 131.0, 119.7, 118.7, 69.7, 49.4, 32.7, 32.0, 22.9 ppm).
DOI: 10.14272/uwstxcxpgigfcc-htapyjjxsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H17BrO3/c1-13-10-11-22(21(26)16-8-4-5-9-18(16)23)17(12-13)19(24)14-6-2-3-7-15(14)20(22)25/h2-10,17H,11-12H2,1H3/t17-,22+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ): 2911 (w), 1679 (s), 1592 (m), 1427 (m), 1373 (w), 1274 (m), 1254 (s), 1218 (s), 1161 (w), 1052 (w), 1017 (m), 968 (w), 936 (m), 897 (w), 794 (m), 761 (m), 738 (s), 683 (m), 639 (w), 589 (m), 549 (w), 459 (w), 431 (w) cm–1.
DOI: 10.14272/xqbnrfktlbhetj-fddchvkysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H19BrO4/c1-13-9-10-23(22(27)17-12-14(28-2)7-8-19(17)24)18(11-13)20(25)15-5-3-4-6-16(15)21(23)26/h3-9,12,18H,10-11H2,1-2H3/t18-,23+/m0/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2932 (w), 2836 (w), 1679 (vs), 1591 (s), 1568 (s), 1465 (s), 1275 (vs), 1242 (vs), 1200 (vs), 1176 (vs), 1065 (m), 1023 (vs), 969 (m), 936 (s), 807 (vs), 739 (vs), 687 (m), 599 (s), 561 (m), 483 (w), 431 (m) cm–1.
DOI: 10.14272/yreqdoizjyonfu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H9BrF3NO4/c20-14-6-5-9(24-18(28)19(21,22)23)7-12(14)17(27)13-8-15(25)10-3-1-2-4-11(10)16(13)26/h1-8H,(H,24,28)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.19–8.12 (m, 2H, NH, CHAr), 8.11–8.07 (m, 1H, CHAr), 7.86 (dd, 3J = 8.7 Hz, 4J = 2.8 Hz, 1H, CHAr), 7.83–7.81 (m, 2H, CHAr), 7.78 (d, 4J = 2.8 Hz, 1H, CHAr), 7.63 (d, 3J = 8.7 Hz, 1H, CHAr), 7.27 (s, 1H, C=CH).Impurities: spectrum contains cyclohexane signal at 1.43 ppm, unknown signal at 1.25 ppm and grease signal at 0.07 ppm.
DOI: 10.14272/yreqdoizjyonfu-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H9BrF3NO4/c20-14-6-5-9(24-18(28)19(21,22)23)7-12(14)17(27)13-8-15(25)10-3-1-2-4-11(10)16(13)26/h1-8H,(H,24,28)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (375 MHz, CDCl3, ppm) δ = –75.6 (s, 3F, CF3).
DOI: 10.17632/jwk3yvryjs.2
title: Trajectory data of molecular dynamics simulation of SARS-CoV-2 RNA dependent RNA polymerase (RdRp, also named nsp12) and inhibitor drug candidates

description: MD simulations were performed using Desmond on supercomputer TSUBAME 3.0. The inhibitor-SARS-CoV-2 RdRp complex models were placed in the orthorhombic box with a buffer distance of 10 Å in order to create a hydration model. TIP3P water model was used for creation of the hydration model. We performed MD simulations under the NPT ensemble for 1 μs on three complex structures using OPLS3e force field.
DOI: 10.17632/v3w485jnz5.2
title: Illumina and PacBio DNA sequencing data, de novo assembly and annotation of the genome of Aurantiochytrium limacinum strain CCAP_4062/1

description: - FASTA File containing the genomic sequence of Aurantiochytrium limacinum strain CCAP_4062/1 - Annotation File, GTF Format, containing the structure and the coordinates of the annotated genes - Annotation File, TXT Format, containing the function annotation of the predced genes
DOI: 10.17632/wvrgjwt25z.1
title: Estimation and Improvement in the Geolocation Accuracy of Rational Polynomial Coefficients with Minimum GCPs Using KOMPSAT-3A

description: Manuscript, figure, table, and dataset of KOMPSAT-3A of the "Estimation and Improvement in the Geolocation Accuracy of Rational Polynomial Coefficients with Minimum GCPs Using KOMPSAT-3A"
DOI: 10.1285/i20705948v13n1p211
title: Different causes of closure of Small Business Enterprises: alternative models for competing risks survival analysis

description: We examine the time until closure of Small Business Enterprises in Umbria, Italy between 2008 and 2013, and the factors that influence it. Earlier analysis, using Cox regression, considered failure (closure) from any cause. However, there are different reasons for inactivity: voluntary winding-up (1808 of 15184 firms in our data, 59.3% of the 3049 failures); bankruptcy (236, 7.7%); and closure without action by creditors or courts (1005, 33.0%). While the earlier analysis provides a valuable overall picture, it is also interesting to examine the separate causes, their rates of occurrence and which factors influence them separately. We do this using competing risks analyses, employing both of the regression methods that are prominent in the literature, based on cause-specific and sub-distribution hazard functions (Fine-Gray model). Furthermore, a proportional odds model was used to estimate cumulative incidences of failure by cause. Data included the firm's year of foundation, location, legal form and sector of activity. Financial indexes were constructed from annual balance sheets. The date and reason for closure were recorded if the firrm ceased activity. Findings included major differences between types of firm; for example, cooperatives had greatly increased hazards for winding-up (HR of 2.44 and 2.61 in the two approaches) but greatly reduced hazards for closure (0.48 and 0.45) compared to publicly traded companies. All-causes analysis averaged these strong effects into an insignicant one (1.05). Coefficients from the proportional odds model were similar to those from the Fine-Gray model, but have the advantage of interpretability.
DOI: 10.14272/yaopdsfqaapoep-nryaxdjksa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H23BrO4Si/c1-30(2,3)29-20-14-8-12-18-21(26)15-9-4-5-10-16(15)22(27)24(18,20)23(28)17-11-6-7-13-19(17)25/h4-11,13-14,18,20H,12H2,1-3H3/t18-,20+,24-/m0/s1

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB (m/z, 3-NBA): 484/486 (38/32) [M+H]+, 483/485 (100/88) [M]+. HRMS-FAB (m/z): [M]+ calcd for C24H2479BrO4Si, 483.0627; found, 483.0625