cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.6415276
title: In-vitro Major Arterial Cardiovascular Simulator: Benchmark Data Set for in-silico Model Validation

description: <strong>Background</strong><br> <br> The data described here supplements the paper "In-vitro Major Arterial Cardiovascular Simulator to generate Benchmark Data Sets for in-silico Model Validation" (to be submitted). It was created at Technische Hochschule Mittelhessen (THM) in Germany and uploaded to Zenodo. Please cite the paper M. Wisotzki, A. Mair, P. Schlett, B. Lindner, M. Oberhardt, S. Bernhard, In Vitro Major Arterial Cardiovascular Simulator to Generate Benchmark Data Sets for In Silico Model Validation (2022), Data 7(11), DOI: 10.3390/data7110145 and the Zenodo doi when using this dataset. <strong>General description / Dataset Structure</strong> Each mat-File describes a different stenosis degree at the popliteal artery of the in-vitro simulator MACSim (details can be found in the paper). There are 17 pressure signals for different positions, one flow sensor close to the stenosis location and one monitor signal of the proportional valve use to control the input curve. Total duration of each signal is 60s with a sampling rate of 1000 Hz. Each mat-file contains a header structure with metadata and struct array for signals of each sensor. Signals in each mat-File are aligned with respect to a common time axis, but this is not guaranteed between different measurements/files. The file format can either be loaded directly in Matlab or in Python with scipy's loadmat function. The different stenosis degrees for each degree are:<br> ScenarioI: 100 % Area fraction (no stenosis)<br> ScenarioII: 37,5 % Area fraction<br> ScenarioIII: 23,4 % Area fraction<br> ScenarioIV: 6,56 % Area fraction <strong>Data fields for each file</strong> headerStruct field description rate sampling rate in Hz description name of the scenario according to the paper, corresponds to filename configuration parameters of the trapezoidal input curve (offset and amplitude in mmHg, ascend times and descend times and smoothing window in a fraction the time period (1.2s)) signalStruct field description nodeId corresponds to numbered nodes at which the sensor is placed, the corresponding location can be found in the paper (node numbering, not sensor numbers) or in the software SISCA (https://gitlab.com/agbernhard.lse.thm/sisca) in the example database. type 'p' ... pressure or 'q' ... flow data double array, time series of each sensor, unit mmHg for type 'p' and ml/s for type 'q' anatomicalPosition name of the corresponding anatomical position
description: Please cite the paper M. Wisotzki, A. Mair, P. Schlett, B. Lindner, M. Oberhardt, S. Bernhard, In Vitro Major Arterial Cardiovascular Simulator to Generate Benchmark Data Sets for In Silico Model Validation (2022), Data 7(11), DOI: 10.3390/data7110145 and the Zenodo doi when using this dataset.
DOI: 10.34740/kaggle/dsv/4523993
title: COVID Vaccination in World (updated daily)
DOI: 10.5281/zenodo.7024844
title: Data set for "The annual-hydrogen-yield-climatic-response ratio: evaluating the real-life performance of integrated solar water splitting devices"

description: This data set was used for the modelling in the article M. Kölbach, O. Höhn, K. Rehfeld, M. Finkbeiner, J. Barry, and M. M. May, “The annual-hydrogen-yield-climatic-response ratio: evaluating the real-life performance of integrated solar water splitting devices”<strong><em>,</em></strong> <em>Sustainable Energy Fuels</em>, <strong>2022</strong>, <strong>6</strong>, 4062-4074, https://doi.org/10.1039/D2SE00561A. It contains the External Quantum Efficiency (EQE) data of a wafer-bonded AlGaAs//Si dual-junction solar cell for several top absorber compositions, angle of incidences, and temperatures modelled using the OPTOS formalism (see https://doi.org/10.1364/OE.24.0A1083 , https://doi.org/10.1364/OE.23.0A1720 , and https://doi.org/10.1109/JPHOTOV.2021.3064562). Moreover, the data set includes hourly resolved direct and diffuse solar spectra for a location near the Neumayer station in Antarctica (-70.67°/-8.28°) that were modelled using the libRadtran software package for the year 2021 (see https://doi.org/10.1140/epjconf/e2009-00912-1 and https://doi.org/10.5194/acp-5-1855-2005). The modelling of the spectra was performed employing the predefined “subarctic summer” and “subarctic winter” atmosphere datasets assuming a tilt angle of 70° and 1-axis tracking. For the sake of simplicity, no cloud cover was assumed over the course of the whole year. Finally, the input files required for modelling the climatic response of solar water splitting devices for the selected location in Antarctica using the “climatic_response_function” of YaSoFo (see https://doi.org/10.5281/zenodo.5257492 for an extended example) are included in the data set.
description: This work was supported by the German Bundesministerium für Bildung and Forschung (BMBF), project "H2Demo" (No. 03SF0619K and 03SF0619A). M. M. M. acknowledges funding from the German Research Foundation (DFG) project number 434023472. K. R. acknowledges funding from DFG project number 395588486.
DOI: 10.14272/hrrygspdiddoqx-bhwomjmdsa-n.1
title: (2S)-6-Hydroxy-2-dodecyl-2H-pyran-3(6H)-one
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/hrrygspdiddoqx-bhwomjmdsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C17H29O3‾ = 281.2122 [M–H]‾, found = 281.2130
DOI: 10.14272/hrrygspdiddoqx-bhwomjmdsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 1: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.4 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.7, 29.6, 29.6, 29.5, 29.5, 29.4, 29.4, 29.3, 25.1, 22.7 (CH2), 14.1 (CH3).Diastereomer 2: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.5 (C-3), 144.1 (C-5), 127.7 (C-4), 87.7 (C-6), 74.3 (C-2), 31.9, 29.7, 29.6, 29.6, 29.5, 29.5, 29.4, 29.4, 29.3, 25.0, 22.7 (CH2), 14.1 (CH3).
DOI: 10.14272/hrrygspdiddoqx-bhwomjmdsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.92 (dd, J = 10.3, 1.5 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.65 (d, J = 3.0 Hz, 1H, H-6), 4.07 (dd, J = 8.0, 3.6 Hz, 1H, H-2), 3.91 (br s, 1H, OH), 2.01–1.62 (m, 4H, 2 x CH2), 1.51–1.17 (m, 18 H, 9 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3). .Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (dd, J = 10.2, 3.4 Hz, 1H, H-5), 6.10 (d, J = 10.3 Hz, 1H, H-4), 5.65 (d, J = 3.0 Hz, 1H, H-6), 4.55 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 2.95 (br s, 1H, OH), 2.01–1.62 (m, 4H, 2 x CH2), 1.51–1.17 (m, 18 H, 9 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/zwunuxnxavpngf-gicmacpysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((6R)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.93 (dd, J = 10.2, 1.6 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.65 (s, 1H, H-6), 4.07 (dd, J = 8.0, 3.6 Hz, 1H, H-2), 3.31 (d, J = 5.9 Hz, 1H, OH), 2.01–1.64 (m, 4H, 2 x CH2), 1.51–1.19 (m, 14 H, 7 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).. Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (dd, J = 10.3, 3.4 Hz, 1H, H-5), 6.10 (d, J = 10.3 Hz, 1H, H-4), 5.65 (s, 1H, H-6), 4.56 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 3.06 (br s, 1H, OH), 2.01–1.64 (m, 4H, 2 x CH2), 1.51–1.19 (m, 14 H, 7 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/zwunuxnxavpngf-gicmacpysa-n.1
title: (2R)-6-Hydroxy-2-decyl-2H-pyran-3(6H)-one
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m1/s1

description: This dataset contains experimental data from a sample ((6R)-6-decyl-2-hydroxy-2H-pyran-5-one, InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m1/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/zwunuxnxavpngf-gicmacpysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ((6R)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C15H25O3‾ = 253.1809 [M–H]‾, found = 253.1813
DOI: 10.14272/zwunuxnxavpngf-gicmacpysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((6R)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 1: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.5 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.6, 29.6, 29.6, 29.5, 29.4, 29.3, 25.1, 22.7 (CH2), 14.1 (CH3).Diastereomer 2: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.6 (C-3), 144.2 (C-5), 127.7 (C-4), 87.7 (C‑-6), 74.3 (C-2), 31.9, 29.6, 29.6, 29.6, 29.5, 29.4, 29.3, 25.0, 22.7 (CH2), 14.1 (CH3).
DOI: 10.14272/zwunuxnxavpngf-mlccfxawsa-n.1
title: (2S)-6-Hydroxy-2-decyl-2H-pyran-3(6H)-one
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m0/s1

description: This dataset contains experimental data from a sample ((6S)-6-decyl-2-hydroxy-2H-pyran-5-one, InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/zwunuxnxavpngf-mlccfxawsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((6S)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 1: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.4 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.6, 29.6, 29.6, 29.5, 29.4, 29.3, 25.1, 22.7 (CH2), 14.1 (CH3).Diastereomer 2: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.6 (C-3), 144.1 (C-5), 127.7 (C-4), 87.7 (C-6), 74.3 (C-2), 31.9, 29.6, 29.6, 29.6, 29.5, 29.4, 29.3, 25.0, 22.7 (CH2), 14.1 (CH3).
DOI: 10.14272/zwunuxnxavpngf-mlccfxawsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ((6S)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C15H25O3‾ = 253.1809 [M–H]‾, found = 253.1813
DOI: 10.14272/zwunuxnxavpngf-mlccfxawsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((6S)-6-decyl-2-hydroxy-2H-pyran-5-one)
title: InChI=1S/C15H26O3/c1-2-3-4-5-6-7-8-9-10-14-13(16)11-12-15(17)18-14/h11-12,14-15,17H,2-10H2,1H3/t14-,15?/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.92 (dd, J = 10.4, 1.6 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.65 (d, J = 2.5 Hz, 1H, H‑-6), 4.07 (dd, J = 8.3, 3.9 Hz, 1H, H-2), 3.22 (br. s, 1H, OH), 2.00–1.63 (m, 4H, 2 x CH2), 1.51–1.19 (m, 14 H, 7 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3)..Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (dd, J = 10.3, 3.4 Hz, 1H, H-5), 6.10 (d, J = 10.3 Hz, 1H, H-4), 5.65 (d, J = 2.5 Hz, 1H, H-6), 4.55 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 2.98 (br. s, 1H, OH), 2.00–1.63 (m, 4H, 2 x CH2), 1.51–1.19 (m, 14 H, 7 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/iwxiqyyoemwjqo-pzorylmusa-n.1
title: (2R)-6-Hydroxy-2-octyl-2H-pyran-3(6H)-one
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/iwxiqyyoemwjqo-pzorylmusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 1: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.5 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.6, 29.4, 29.4, 29.2, 25.1, 22.6 (CH2), 14.1 (CH3).Diastereomer 2: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.6 (C-3), 144.2 (C-5), 127.7 (C-4), 87.7 (C-6), 74.3 (C-2), 31.8, 29.6, 29.4, 29.4, 29.2, 25.0, 22.6 (CH2), 14.1 (CH3).
DOI: 10.14272/iwxiqyyoemwjqo-pzorylmusa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C13H21O3‾ = 225.1496 [M–H]‾, found = 225.1500.
DOI: 10.14272/iwxiqyyoemwjqo-pzorylmusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.93 (dd, J = 10.4, 1.5 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.65 (br s, 1H, H-6), 4.07 (dd, J = 8.3, 3.9 Hz, 1H, H-2), 3.32 (d, J = 7.0 Hz, 1H, OH), 2.00–1.62 (m, 4H, 2 x CH2), 1.53–1.20 (m, 10 H, 5 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).. Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (dd, J = 10.3, 3.4 Hz, 1H, H-5), 6.10 (d, J = 10.3 Hz, 1H, H-4), 5.65 (br s, 1H, H-6), 4.56 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 3.07 (d, J = 4.3 Hz, 1H, OH), 2.00–1.62 (m, 4H, 2 x CH2), 1.53–1.20 (m, 10 H, 5 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/zdyyyigtvocems-fiwhbwsrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 6.82 (dd, J = 10.2, 3.6 Hz) + 6.79 (dd, J = 10.3, 1.6 Hz) + 6.74 (dd, J = 10.1, 3.7 Hz) (1H, H-5), 6.16 (d, J = 10.3 Hz) + 6.08 (dd, J = 10.2, 1.7 Hz) + 6.03 (d, J = 10.1 Hz) (1H, H-4), 5.67 (d, J = 3.5 Hz) + 5.49 (d, J = 3.8 Hz) (1H, H-6), 4.49 (dd, J = 8.6, 3.5 Hz) + 4.42 (dd, J = 8.4, 3.5 Hz) + 3.98 (dd, J = 9.4, 2.9 Hz) (1H, H-2), 2.03–1.20 (m, 31H, 11 x CH2 + CMe3), 0.88 (t, J = 6.8 Hz, 3H, CH3)
DOI: 10.14272/zdyyyigtvocems-fiwhbwsrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 197.5, 196.7, 195.9 (C-3), 149.1, 145.2, 142.4 (C-5), 128.4, 128.4, 127.0 (C-4), 91.9, 89.3, 87.8 (C-6), 76.3, 75.7 (CMe3), 78.8, 74.5. 73.9 (C-2), 31.9, 30.5, 29.8, 29.6, 29.6, 29.6, 29.6, 29.5, 29.5, 29.3, 29.2 (CH2), 28.6, 28.6 (CMe3), 25.4, 25.2, 25.0, 22.7 (CH2), 14.1 (CH3). Indistinguishable Signals: (5CH2) due to diastereomeric overlapping.
DOI: 10.14272/zdyyyigtvocems-fiwhbwsrsa-n.1
title: (2R)-6- tert-Butoxy-2-dodecyl-2H-pyran-3(6H)-one
title: InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/zdyyyigtvocems-fiwhbwsrsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C21H38O3/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(22)16-17-20(23-19)24-21(2,3)4/h16-17,19-20H,5-15H2,1-4H3/t19-,20?/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI) calcd for C21H38NaO3⁺ = 361.2713 [M+Na]⁺, found = 361.2728.
DOI: 10.14272/iwxiqyyoemwjqo-uewdxfnnsa-n.1
title: (2S)-6-Hydroxy-2-octyl-2H-pyran-3(6H)-one
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/iwxiqyyoemwjqo-uewdxfnnsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C13H21O3‾ = 225.1496 [M–H]‾, found = 225.1502
DOI: 10.14272/iwxiqyyoemwjqo-uewdxfnnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 113C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.4 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.6, 29.4, 29.4, 29.2, 25.1, 22.6 (CH2), 14.1 (CH3).Diastereomer 213C NMR (100 MHz, CDCl3, ppm) δ = 196.6 (C-3), 144.1 (C-5), 127.7 (C-4), 87.7 (C-6), 74.3 (C-2), 31.8, 29.6, 29.4, 29.4, 29.2, 25.0, 22.6 (CH2), 14.1 (CH3).
DOI: 10.14272/iwxiqyyoemwjqo-uewdxfnnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H22O3/c1-2-3-4-5-6-7-8-12-11(14)9-10-13(15)16-12/h9-10,12-13,15H,2-8H2,1H3/t12-,13?/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.92 (dd, J = 10.3, 1.5 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.66 (d, J = 1.7 Hz, 1H, H‑-6), 4.07 (ddd, J = 8.3, 4.0, 0.9 Hz, 1H, H-2), 3.21 (s, 1H, OH), 1.99–1.63 (m, 4H, 2 x CH2), 1.54–1.17 (m, 10 H, 5 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).. Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (d, J = 10.3 Hz, 1H, H-5), 6.10 (d, J = 10.3 Hz, 1H, H-4), 5.66 (d, J = 1.7 Hz, 1H, H-6), 4.56 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 2.98 (s, 1H, OH), 1.99–1.63 (m, 4H, 2 x CH2), 1.54–1.17 (m, 10 H, 5 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/hrrygspdiddoqx-tzhysijrsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Diastereomer 1: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.2 (C-3), 147.4 (C-5), 128.8 (C-4), 90.9 (C-6), 79.0 (C-2), 30.7, 29.7, 29.6, 29.6, 29.5, 29.5, 29.4, 29.4, 29.3, 25.1, 22.7 (CH2), 14.1 (CH3).Diastereomer 2: 13C NMR (100 MHz, CDCl3, ppm) δ = 196.5 (C-3), 144.1 (C-5), 127.7 (C-4), 87.7 (C-6), 74.3 (C-2), 31.9, 29.7, 29.6, 29.6, 29.5, 29.5, 29.4, 29.4, 29.3, 25.0, 22.7 (CH2), 14.1 (CH3).
DOI: 10.14272/hrrygspdiddoqx-tzhysijrsa-n.1
title: (2R)-6-Hydroxy-2-dodecyl-2H-pyran-3(6H)-one
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m1/s1

description: This dataset contains experimental data from a sample (InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m1/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/hrrygspdiddoqx-tzhysijrsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Diastereomer 1: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.92 (dd, J = 10.6, 1.7 Hz, 1H, H-5), 6.15 (dd, J = 10.3, 1.5 Hz, 1H, H-4), 5.65 (m, 1H, H-6), 4.07 (dd, J = 8.3, 3.4 Hz, 1H, H-2), 3.16 (d, J = 7.2 Hz, 1H, OH), 2.00–1.63 (m, 4H, 2 x CH2), 1.51–1.17 (m, 18 H, 9 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).. Diastereomer 2: 1H NMR (400 MHz, CDCl3, ppm) δ = 6.89 (dd, J = 10.3, 3.4 Hz, 1H, H-5), 6.10 (d, J = 10.2 Hz, 1H, H-4), 5.65 (m, 1H, H-6), 4.55 (dd, J = 8.1, 3.8 Hz, 1H, H-2), 2.93 (d, 1H, J = 5.0 Hz, OH), 2.00–1.63 (m, 4H, 2 x CH2), 1.51–1.17 (m, 18 H, 9 x CH2), 0.88 (t, J = 6.8 Hz, 3H, CH3).
DOI: 10.14272/hrrygspdiddoqx-tzhysijrsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C17H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-15(18)13-14-17(19)20-16/h13-14,16-17,19H,2-12H2,1H3/t16-,17?/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI): m/z calcd for C17H29O3‾ = 281.2122 [M–H]‾, found = 281.2128
DOI: 10.14272/wcdueusltdizhw-lbprgkrzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H22O2/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-12,14H,2-7,9H2,1H3/t12-/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 156.9 (C-2), 141.8 (C-5), 110.1 (C-3), 105.7 (C-4), 67.8 (CHOH), 35.5, 31.8, 29.5, 29.4, 29.2, 25.5, 22.6 (CH2), 14.1 (CH3).
DOI: 10.14272/wcdueusltdizhw-lbprgkrzsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C13H22O2/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-12,14H,2-7,9H2,1H3/t12-/m0/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (ESI) calcd for C13H22NaO2⁺: 233.1512 [M+Na]⁺, found: 233.1519