cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.1285/i15900932v39n2p1
title: Existence and multiplicity results for a doubly anisotropic problem with sign-changing nonlinearity

description: We consider in this paper the following problem $ -\sum\limits_{i=1}^{N}\partial _{i}\left[ \left\vert \partial _{i}u\right\vert ^{p_{i}-2}\partial _{i}u\right] -\sum\limits_{i=1}^{N} \partial _{i}\left[ \left\vert \partial _{i}u\right\vert ^{q_{i}-2}\partial _{i}u\right] =\lambda f(u) \text{ \ }\ \text{in } \Omega,\\ $ $ u=0\text{ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ \ }\ \text{on }\partial \Omega. $ Where $\Omega $ is a bounded regular domain in $\mathbb{R}^{N}$, $% 1 p_{1}\leq p_{2}\leq ...\leq p_{N}$ and $1 q_{1}\leq q_{2}\leq ...\leq q_{N},$ we will also assume that $f$ is a continuous function, that have a finite number of zeroes, changing sign between them.
DOI: 10.14272/hzarwvqdvdlwqm-uhfffaoysa-n.1
title: S-n-butyl-S-bicyclo[1.1.1]pentyl-N-3-methylphenyl-sulfoximine
title: InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3). 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) mass spectrometry (MS)
DOI: 10.14272/hzarwvqdvdlwqm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 40 °C): 278 (8) [M+H]+, 277 (41) [M]+, 154 (100) [M–C6H5–C4H9+H]+, 91 (70) [C7H7]+, 67 (77) [C5H7]+; HRMS (EI, 40 °C): calcd for C16H23NO32S [M]+: 277.1500; found 277.1502.
DOI: 10.14272/hzarwvqdvdlwqm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.08–7.01 (m, 1H), 6.95–6.88 (m, 2H), 6.75–6.71 (m, 1H), 3.18–3.09 (m, 1H), 3.07–2.98 (m, 1H), 2.70 (s, 1H), 2.27 (s, 3H), 2.25 (d, J = 9.4 Hz, 3H), 2.17 (d, J = 9.4 Hz, 3H), 1.93–1.82 (m, 2H), 1.50–1.39 (m, 2H), 0.98–0.91 (m, 3H).
DOI: 10.14272/ivthoyrikuxpbd-uhfffaoysa-n.2
title: S-(4-nitrobenzene)-S-bicyclo[1.1.1]pentyl-N-ethylcarboxylsulfoximine
title: InChI=1S/C14H16N2O5S/c1-2-21-13(17)15-22(20,14-7-10(8-14)9-14)12-5-3-11(4-6-12)16(18)19/h3-6,10H,2,7-9H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C14H16N2O5S/c1-2-21-13(17)15-22(20,14-7-10(8-14)9-14)12-5-3-11(4-6-12)16(18)19/h3-6,10H,2,7-9H2,1H3). 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) mass spectrometry (MS) X-ray diffraction (XRD)
DOI: 10.14272/ivthoyrikuxpbd-uhfffaoysa-n/chmo0000156.1
title: X-ray diffraction (XRD) ()
title: InChI=1S/C14H16N2O5S/c1-2-21-13(17)15-22(20,14-7-10(8-14)9-14)12-5-3-11(4-6-12)16(18)19/h3-6,10H,2,7-9H2,1H3

description: dataset for X-ray diffraction (XRD) colourless crystals, C14H16N2O5S, Mr = 324.35, crystal size 0.28 × 0.20 × 0.06 mm, orthorhombic, space group Pccn (No. 56), a = 10.6046(4) Å, b = 16.5598(7) Å, c = 17.0673(7) Å, V = 2997.2(2)) Å3, Z = 8, ρ = 1.438 Mg/m-3, µ(Cu-Kα) = 2.16 mm-1, F(000) = 1360, 2qmax = 144.4°, 24523 reflections, of which 2949 were independent (Rint = 0.024), 202 parameters, 1 restraint, R1 = 0.028 (for 2888 I &gt; 2σ(I)), wR2 = 0.077 (all data), S = 1.03, largest diff. peak / hole = 0.38 / -0.38 e Å-3.
DOI: 10.14272/ivthoyrikuxpbd-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C14H16N2O5S/c1-2-21-13(17)15-22(20,14-7-10(8-14)9-14)12-5-3-11(4-6-12)16(18)19/h3-6,10H,2,7-9H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 140 °C): 324 (1) [M]+, 67 (100) [C5H7]+ ; HRMS (EI, 140 °C): calcd for C14H16N2O532S [M]+: 324.0780; found 324.0781.
DOI: 10.14272/ivthoyrikuxpbd-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H16N2O5S/c1-2-21-13(17)15-22(20,14-7-10(8-14)9-14)12-5-3-11(4-6-12)16(18)19/h3-6,10H,2,7-9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 159.1, 151.0, 142.0, 130.0 (2C), 124.7 (2C), 62.6, 54.9, 50.9 (3C), 27.1, 14.5.
DOI: 10.21227/0f5q-b942
title: H2Arm - BSP vs PID experiments

description: Many different methods have been proposed in the control and robotics literature for the control of robotics arms. Our main aim is to provide a complete software and hardware platform which allow the statistical replication of our results and the experimentation of other more or less sophisticated control strategies and algorithms.In our work, in order to validate our reproducible research platform and provide a template methodology for its usage, we have thoroughly compared in a reproducible way the performance of simple BSP and PID controls when applied to a light-weight, low accuracy and compliant open source robot arm (H2Arm). BSP significantly outperforms PID on this platform, but not w.r.t. to all metrics.The findings are interesting by themselves. They also show how easily statistically weak results can lead to qualitatively wrong conclusions, if you cherry-pick results.The present dataset contains: i) CAD design to 3D-print the H2Arm; ii) experimental data of comparison BSP vs PID; iii) all the code used to perform the experiments (both BSP and PID).
DOI: 10.5285/665f8055-8f82-4395-92de-c29ac9d30b23
title: Microclimate data from Mars Oasis, 2000-2019

description: Microclimate data collected hourly at Mars Oasis, for 13 climatic variables via automatic data loggers, from 2000-2019. Data is not available across the entire temporal range for all variables. NERC funded under the British Antarctic Survey National Capability programme, Polar Science for Planet Earth.
description: Microclimate data was recorded at Mars Oasis. Data was automatically collected and recorded on an hourly basis. 13 climatic variables were recorded: wind speed, wind direction, air temperature, solar irradiance, relative humidity, UVA, UVB, temperature at 6 different depths.
description: Variables: wind speed, wind direction. Sensor: Young 05103. Sensor location: on mast at 3m. Variables: air temperature, relative humidity. Sensor: Rotronic MP013A. Sensor location: on mast at 2m. Variable: UVA. Sensor: Delta-T UV2/BP. Variable: UVB. Sensor: Delta-T UV2/AP Variable: pyranometer. Sensor: Skye SKS1110. Sensor location: on mast at 3m.
description: Missing values are included where data was not recorded, or where values indicating malfunctioning equipment have been removed. No extensive quality control or verification has been undertaken. Due to the harsh conditions in Mars Oasis, data has not been recorded continually across the period. The mast was knocked over in May 2002 leading to the loss of data. The logger was restarted in November 2002. The exact locations of sensors within the soil does change over time due to environmental conditions, so depths recorded are a guide.
DOI: 10.5523/bris.8b698k3w002o2sxke19jc2mux
title: Kinetic data for the reaction of Criegee intermediates with peroxy radicals
title: Criegee Intermediate + Peroxy Radical kinetics

description: Data for NERC funded project NE/P013104/1 entitled Kinetic Studies of Reactive Intermediates from the Oxidation of Atmospheric Alkenes.
DOI: 10.14272/hzarwvqdvdlwqm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 145.8, 138.7, 128.7, 124.4, 122.5, 120.7, 55.7, 52.6, 50.9 (3C), 26.9, 24.4, 22.0, 21.6, 13.8.
DOI: 10.14272/hzarwvqdvdlwqm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H23NOS/c1-3-4-8-19(18,16-10-14(11-16)12-16)17-15-7-5-6-13(2)9-15/h5-7,9,14H,3-4,8,10-12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2990, 2961, 2918, 2874, 1730, 1679, 1596, 1577, 1536, 1523, 1482, 1465, 1451, 1428, 1407, 1378, 1290, 1268, 1231, 1204, 1169, 1139, 1091, 1072, 1044, 989, 939, 918, 877, 779, 727, 696, 643, 620, 611, 552, 518, 501, 487, 479, 445, 429, 409, 397, 381, 377 cm–1.
DOI: 10.14272/vpqunuiukcoydw-uhfffaoysa-n.1
title: S-phenyl-S-bicyclo[1.1.1]pentyl-N-4-acetylphenyl-sulfoximine
title: InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vpqunuiukcoydw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 90 °C): 325 (29) [M]+, 84 (100) 77 (12) [C6H5]+, 67 (25) [C5H7]+; HRMS (EI, 90 °C): calc for C19H19NO232S [M]+: 325.1137; found 325.1137.
DOI: 10.14272/vpqunuiukcoydw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.89 – 7.83 (m, 2H), 7.76 – 7.70 (m, 2H), 7.64 – 7.57 (m, 1H), 7.56 – 7.48 (m, 2H), 7.09 – 7.03 (m, 2H), 2.75 (s, 1H), 2.48 (s, 3H), 2.10 (s, 6H).
DOI: 10.14272/vpqunuiukcoydw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 197.3, 151.2, 135.7, 133.5, 130.5, 129.9 (2C), 129.7 (2C), 129.5 (2C), 122.9 (2C), 56.3, 50.9 (3C), 26.4, 26.3.
DOI: 10.14272/vpqunuiukcoydw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H19NO2S/c1-14(21)16-7-9-17(10-8-16)20-23(22,18-5-3-2-4-6-18)19-11-15(12-19)13-19/h2-10,15H,11-13H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2997, 2972, 2918, 2884, 1667, 1591, 1555, 1502, 1445, 1417, 1357, 1299, 1258, 1203, 1173, 1139, 1112, 1089, 1071, 1014, 996, 955, 878, 840, 793, 776, 755, 731, 713, 687, 636, 622, 602, 592, 568, 554, 531, 506, 479 cm–1.
DOI: 10.17632/bnv8fn48g6.1
title: Dataset for: KASRA: A Kriging-based Adaptive Space Reduction Algorithm for Global Optimization of Computationally Expensive Black-Box Constrained Problems

description: The raw dataset obtained during performance tests of the proposed surrogate-based global optimization algorithm (KASRA) on all testing problems mentioned in the paper is included and stored in some zipped files. The dataset is relevant to the illustrative examples and Tables 1−4 in sections 5 and 6 of the paper. Besides, all MATLAB plots in fig-format are presented.
DOI: 10.6084/m9.figshare.11859750.v9
title: Simulated spectrum peak wave period (3-hourly, 150a) from FIO-ESM v2.0 abrupt-4xCO2 experiment r1i1p1f1

description: Simulated spectrum peak wave period (3-hourly, 150a) from FIO-ESM v2.0 abrupt-4xCO2 experiment (CO2 abruptly quadrupled and then held constant) r1i1p1f1, which is branch from Jan 1, 301 of piControl experiment. The grid, named gx1v6, is the displaced pole (the North Pole displaced to the Greenland) grid with 1.1 degree in longitude and 0.27-0.54 degree in latitude.
DOI: 10.1285/i15900932v39n2p39
title: On $(n,k)$-quasi class $Q$ Operators

description: Let $T$ be a bounded linear operator on a complex Hilbert space $H$. In this paper we introduce a new class of operators: $(n,k)$-quasi class $Q$ operators, superclass of $(n,k)$-quasi paranormal operators. An operator $T$ is said to be $(n,k)$-quasi class $Q$ if it satisfies $$\| T(T^{k}x)\|^{2} \leq \frac{1}{n+1}\left(\| T^{1+n}(T^{k}x)\|^{2} +n\| T^{k}x\|^{2}\right),$$ for all $x\in H$ and for some nonnegative integers $n$ and $k$. We prove the basic structural properties of this class of operators. It will be proved that If $T$ has a no non-trivial invariant subspace, then the nonnegative operator $$D=T^{*k}\left( T^{*(1+n)}T^{(1+n)}-\frac{n+1}{n}T^{*}T+I\right)T^{k}$$ is a strongly stable contraction. In section 4, we give some examples which compare our class with other known classes of operators and as a consequence we prove that $(n,k)$-quasi class $Q$ does not have SVEP property. In the last section we also characterize the $(n,k)$-quasi class $Q$ composition operators on Fock spaces.
DOI: 10.14272/nekgdcikxkjmqb-uhfffaoysa-n.1
title: S-phenyl-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2

description: This dataset contains experimental data from a sample (InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/nekgdcikxkjmqb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 207 (3) [M]+, 141 (38) [M–C5H7+H]+, 125 (92) [M–C5H7–NH]+, 124 (72) [M–C5H7–O]+, 93 (69), 77 (71) [C6H5]+, 67 (100) [C5H7]+; HRMS (EI, 60 °C): calc for C11H13NO32S [M+H]+: 207.0718, found 207.0717.
DOI: 10.14272/nekgdcikxkjmqb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.94–7.90 (m, 2H), 7.63–7.58 (m, 1H), 7.56–7.50 (m, 2H), 2.71 (s, 1H), 2.08–2.00 (m, 6H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/shjruirdoasxqu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H21NOS/c1-14(2,3)12-4-6-13(7-5-12)18(16,17)15-8-11(9-15)10-15/h4-7,11,16H,8-10H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.84–7.80 (m, 2H), 7.54–7.50 (m, 2H), 2.70 (s, 1H), 2.07 (d, J = 9.1 Hz, 3H), 2.04 (d, J = 9.1 Hz, 3H), 1.34 (s, 9H). Missing signal (1H, NH) due to peak broadening.
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n.1
title: S-phenyl-S-bicyclo[1.1.1]pentyl-N-phenyl-sulfoximine
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: This dataset contains experimental data from a sample (InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) X-ray diffraction (XRD)
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: dataset for X-ray diffraction (XRD) colourless crystals, C17H17NOS, Mr = 283.37, crystal size 0.18 × 0.12 × 0.08 mm, orthorhombic, space group P212121 (No. 19), a = 5.8786(2) Å, b = 9.1357(2) Å, c = 26.6603(7) Å, V = 1431.79(7) Å3, Z = 4, ρ = 1.315 Mg/m-3, µ(Cu-Kα) = 1.95 mm-1, F(000) = 600, 2qmax = 144.2°, 10234 reflections, of which 2820 were independent (Rint = 0.022), 184 parameters, R1 = 0.023 (for 2796 I &gt; 2σ(I)), wR2 = 0.061 (all data), S = 1.04, largest diff. peak / hole = 0.25 / -0.29 e Å-3, x = 0.000(4).
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 284 (5) [M+H]+, 283 (29) [M]+, 217 (31) [C12H10NOS+H]+, 200 (60) [C12H10NS]+, 125 (83) [C6H5OS]+, 92 (100) [C6H5N+H], 91 (11) [C6H5N]+, 77 (56) [C5H5]+, 67 (54) [C5H7]+; HRMS (EI, 60 °C): calcd for C17H17NO32S [M]+: 283.1031; found 283.1030.
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.90–7.86 (m, 2H), 7.60–7.54 (m, 1H), 7.53–7.47 (m, 2H), 7.14–7.09 (m, 2H), 7.08–7.04 (m, 2H), 6.90–6.78 (m, 1H), 2.71 (s, 1H), 2.08 (s, 6H).
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 145.4, 136.4, 133.1, 129.9 (2C), 129.3 (2C), 129.0 (2C), 123.7 (2C), 121.5, 56.3, 50.9 (3C), 26.3.
DOI: 10.14272/twdwaaycqhatgx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H17NOS/c19-20(16-9-5-2-6-10-16,17-11-14(12-17)13-17)18-15-7-3-1-4-8-15/h1-10,14H,11-13H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2999, 2917, 2883, 1594, 1570, 1482, 1443, 1300, 1266, 1198, 1191, 1174, 1156, 1142, 1091, 1068, 1034, 1014, 994, 948, 928, 891, 878, 779, 765, 755, 701, 686, 637, 612, 555, 528, 513, 465, 424 cm–1.
DOI: 10.17632/2rwrkp7mfk.1
title: Data for: Variant effect predictions capture some aspects of deep mutational scanning experiments

description: Primary analysis files for bioRxiv manuscript with id 2019/859603 (https://www.biorxiv.org/content/10.1101/859603v1) to evaluate how common variant effect prediction methods capture effect determined by deep mutational scanning experiments. 'data' contains the deep mutational scanning data in a parsed format. See the manuscript for the original data sources which would then be processed with parseRawDatasets.py, followed by manual sequence mapping (resulting in the mapped_seqs.txt files) and then be processed with parseScores.py to result in the .npz files. 'predictionData' contains predictions from SIFT, PolyPhen-2, SNAP2 and Envision, parsed into .npz files. Additional folders are for dummy methods and while executing the below scripts. 'analysis' will contain most of the output files. See below for sample calls to reproduce e.g. Figure 1 from the paper. The scripts are written in Python3 and require, among others, numpy, pandas, scipy, sklearn, rpy2, svgutils and matplotlib. For all scripts the --normalization-scheme flag describes how the experimental scores are processed to fit on the same scale of values. The scheme used for the final manuscript is 'wt0_del_scaled' for deleterious effect variants and 'wt0_ben_scaled' for beneficial effect variants. For compareBinaryDMSToPredictions.py the --binarization-scheme flag describes how scores are binarized to neutral/effect. Possible values are the schemes outlined in the manuscript 'syn90', 'syn95' and 'syn99'.
DOI: 10.17632/jmgfb6mg2h.1
title: ITCH-RELIEF4Me: Interactive Toolbox of Comprehensive Health Resources to Enhance Living with Itch - Educational Facilitation

description: Background: Many patients with chronic itch and atopic dermatitis (AD) or psoriasis do not receive/use available medical and psychosocial treatments properly due to system, provider, and/or patient factors. Objective: An educational website (ITCH-RELIEF4Me) to improve itch-related quality of life (QoL) for adults with AD or psoriasis and chronic itch was developed and assessed. Psychometric characteristics of the English version Itch Cognitions Questionnaire and two new measures of scratch as well as sleep-related scratch and itch were evaluated. Methods: Single-arm pre- and post-test design with one-month follow up (N = 137 at baseline).
DOI: 10.14272/nekgdcikxkjmqb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 139.3, 133.1, 129.1 (2C), 129.1 (2C), 56.2, 50.3 (3C), 25.7.
DOI: 10.14272/nekgdcikxkjmqb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H13NOS/c12-14(13,10-4-2-1-3-5-10)11-6-9(7-11)8-11/h1-5,9,12H,6-8H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3237, 2982, 2918, 2880, 1448, 1224, 1203, 1171, 1136, 1069, 1004, 989, 931, 874, 776, 756, 713, 690, 584, 548, 510, 455 cm–1.
DOI: 10.14272/nmncnbzskzjasf-uhfffaoysa-n.1
title: S-(ethan-2-ol)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C7H13NO2S/c8-11(10,2-1-9)7-3-6(4-7)5-7/h6,8-9H,1-5H2

description: This dataset contains experimental data from a sample (InChI=1S/C7H13NO2S/c8-11(10,2-1-9)7-3-6(4-7)5-7/h6,8-9H,1-5H2). 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) mass spectrometry (MS)
DOI: 10.14272/nmncnbzskzjasf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C7H13NO2S/c8-11(10,2-1-9)7-3-6(4-7)5-7/h6,8-9H,1-5H2

description: dataset for mass spectrometry (MS) ESI (m/z, 4 kV): 176 (100) [M+H]+; HRMS (4 kV, ESI): calcd for C7H14NO232S [M+H]+: 176.0740; found 176.0739.
DOI: 10.14272/nmncnbzskzjasf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C7H13NO2S/c8-11(10,2-1-9)7-3-6(4-7)5-7/h6,8-9H,1-5H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3415, 3383, 3369, 3354, 3346, 3248, 3241, 2996, 2975, 2921, 2885, 1645, 1452, 1391, 1205, 1143, 1113, 1045, 1014, 990, 888, 877, 778, 755, 688, 666, 653, 596, 552, 543, 526, 514, 466, 452, 407 cm–1.
DOI: 10.14272/shjruirdoasxqu-uhfffaoysa-n.1
title: S-(4-tert-butylphenyl)-S-bicyclo[1.1.1]pentylsulfoximine
title: InChI=1S/C15H21NOS/c1-14(2,3)12-4-6-13(7-5-12)18(16,17)15-8-11(9-15)10-15/h4-7,11,16H,8-10H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H21NOS/c1-14(2,3)12-4-6-13(7-5-12)18(16,17)15-8-11(9-15)10-15/h4-7,11,16H,8-10H2,1-3H3). 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) mass spectrometry (MS) X-ray diffraction (XRD)