cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14134295
title: Supplementary Material for: Unique Metastatic Patterns in Neuroendocrine Neoplasms of Different Primary Origin

description: <b><i>Introduction:</i></b> Neuroendocrine neoplasms (NEN) can originate in different organs, for example, the gastroenteral tract (GE), pancreas (Pan), or lungs (L). Our aim was to examine metastatic patterns for patients with NEN of various primary origins with a special focus on brain metastases to indicate utility for screening. <b><i>Methods:</i></b> All NEN patients except for small cell lung cancer registered in the Netherlands Cancer Registry from 2008 to 2018 were selected. Metastatic patterns at initial diagnosis for NEN with different primary origins were compared. In a subcohort of patients from 2 referral hospitals (2014–2019), additional information on, for example, development of metastases after initial presentation was available. <b><i>Results:</i></b> In the nationwide cohort, 4,768/11,120 (43%) patients had metastatic disease at diagnosis (GE: 1,504/4,710 [32%]; Pan: 489/1,150 [43%]; and L: 1,230/2,978 [41%]). For GE- and Pan-NEN, the most prevalent metastatic site was the liver (25 and 39%), followed by distant lymph nodes (8 and 8%), whereas only few patients with brain metastases were identified (0% in both). In contrast, for L-NEN, prevalence of metastases in the liver (19%), brain (9%), lung (7%), and bone (14%) was more equal. In the reference network cohort, slightly more NEN patients had metastatic disease (260/539, 48%) and similar metastatic patterns were observed. <b><i>Conclusion:</i></b> Almost half of NEN patients were diagnosed with synchronous metastatic disease. L-NEN have a unique metastatic pattern compared to GE- and Pan-NEN. Remarkably, an important part of L-NEN metastases was in the brain, whereas brain metastases were almost absent in GE- and Pan-NEN, indicating utility of screening in L-NEN.
DOI: 10.21227/42j5-vr09
title: fuzz-ieee competition on explainabe energy prediction

description: 10000000kw
DOI: 10.21227/zcpf-tv32
title: average

description: 1000000kW
DOI: 10.6084/m9.figshare.14134289.v1
title: Data of paper ID 211857601,Marine Geodesy

description: Ťhe data is about the paper ID 211857601 of Marine Geodesy, which is about the research of CV time comparison method based on the space station.
DOI: 10.34740/kaggle/dsv/1984987
title: Dogecoin Historical Data
DOI: 10.5517/ccdc.csd.cc26t2pt
title: CCDC 2049896: Experimental Crystal Structure Determination

description: Related Article: Nurcan Baser-Kirazli, Roger A. Lalancette, Frieder Jäkle|2021|Organometallics|40|520|doi:10.1021/acs.organomet.0c00779
DOI: 10.6084/m9.figshare.14134310
title: Supplementary Material for: Depression Severity Is Related to Less Gross Body Movement: A Motion Energy Analysis

description: Psychomotor retardation is a well-known clinical phenomenon in depressed patients that can be measured in various ways. This study aimed to investigate objectively measured gross body movement (GBM) during a semi-structured clinical interview in patients with a depressive disorder and its relation with depression severity. A total of 41 patients with a diagnosis of depressive disorder were assessed both with a clinician-rated interview (Hamilton Depression Rating Scale) and a self-rating questionnaire (Beck Depression Inventory-II) for depression severity. Motion energy analysis (MEA) was applied on videos of additional semi-structured clinical interviews. We considered (partial) correlations between patients’ GBM and depression scales. There was a significant, moderate negative correlation between both measures for depression severity (total scores) and GBM during the diagnostic interview. However, there was no significant correlation between the respective items assessing motor symptoms in the clinician-rated and the patient-rated depression severity scale and GBM. Findings imply that neither clinician ratings nor self-ratings of psychomotor symptoms in depressed patients are correlated with objectively measured GBM. MEA thus offers a unique insight into the embodied symptoms of depression that are not available via patients’ self-ratings or clinician ratings.
DOI: 10.14272/cmirtbgzcfhkos-uhfffaoysa-n.1
title: 3-Ethyl-6-hydroxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3). 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/cmirtbgzcfhkos-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.65 (d, 4J = 1.2 Hz, 1H, CH), 4.91 (s, 1H, OH), 2.61 (qd, 3,4J = 7.4, 1.2 Hz, 2H, 3-CCH2), 2.37 (s, 3H, CH3), 2.35 (s, 3H, CH3), 2.28 (s, 3H, CH3), 1.25 (t, 3J = 7.4 Hz, 3H, CH2CH3). Impurities: spectra contains water signal at 1.68 ppm, cyclohexane signal (1.1%) at 1.41 ppm and grease signal at 0.07 ppm.
DOI: 10.14272/cmirtbgzcfhkos-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.4 (Cq, COO), 148.1 (Cq, Car), 146.4 (Cq, Car), 135.2 (+, CH), 129.5 (Cq, Car), 126.9 (Cq, Car), 122.5 (Cq, Car), 116.5 (Cq, Car), 115.8 (Cq, Car), 24.3 (–, CH2), 13.0 (+, CH3), 12.8 (+, CH3), 11.9 (+, CH3), 10.9 (+, CH3).
DOI: 10.14272/cmirtbgzcfhkos-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3417, 2979, 2914, 1663, 1602, 1570, 1457, 1383, 1347, 1289, 1190, 1095, 1005, 881, 802, 754, 727, 680, 631, 555, 438, 398 cm–1.
DOI: 10.14272/cmirtbgzcfhkos-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H16O3/c1-5-10-6-11-9(4)12(15)7(2)8(3)13(11)17-14(10)16/h6,15H,5H2,1-4H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 100 °C) m/z (%) = 233 (15) [M+H]+, 232 (100) [M]+, 217 (40) [M–CH3]+, 189 (34). HRMS (EI, C14H16O3): calcd. 232.1099; found 232.1101.
DOI: 10.14272/jporyhfpbknniu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3381, 3078, 2995, 2958, 2921, 2870, 1679, 1603, 1571, 1452, 1348, 1289, 1196, 1170, 1090, 1076, 911, 854, 781, 681, 632, 560, 474, 439 cm–1.
DOI: 10.14272/jporyhfpbknniu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (d, 4J = 1.0 Hz, 1H, CH), 4.70 (s, 1H, OH), 3.22–3.07 (m, 1H, CarCH(CH3)2), 2.38 (s, 3H, CH3), 2.37 (s, 3H, CH3), 2.28 (s, 3H, CH3), 1.28 (s, 3H, CHCH3), 1.27 (s, 3H, CHCH3). Impurities: Spectra shows impurity by cyclohexane (2.5%) at 1.42 ppm and water at 1.59 ppm.
DOI: 10.14272/jporyhfpbknniu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 90 °C) m/z (%) = 247 (18) [M+H]+, 246 (100) [M]+, 232 (17), 231 (99) [M–CH3]+, 217 (16) [M–C3H7]+, 203 (16), 69 (13). HRMS (EI, C15H18O3): calcd 246.1256; found 246.1258.
DOI: 10.14272/jporyhfpbknniu-uhfffaoysa-n.1
title: 3-Isopropyl-6-hydroxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3

description: This dataset contains experimental data from a sample (InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3). 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: 10.5281/zenodo.4384912
title: Phindr3D: Test Data Set 2 (human MCF10A breast cancer organoids)

description: 3D confocal image stacks of human MCF10A breast cancer organoids expressing different oncogenes to test the functionality of Phindr3D. Explanatory .txt file contained in the ZIP files. Please see the manuscript for details and on how to access the full data set: <strong>Rapid 3D phenotypic analysis of neurons and organoids using data-driven cell segmentation-free machine learning</strong> Philipp Mergenthaler*, Santosh Hariharan*, James M. Pemberton, Corey Lourenco, Linda Z. Penn, David W. Andrews <em>PLOS Computational Biology, DOI: 10.1371/journal.pcbi.1008630</em> <strong>Phindr3D is available on GitHub</strong>: GitHub - DWALab/Phindr3D
description: Funding: This work was supported by CIHR Foundation grant FDN 143312 (DWA), CIHR grant PJT 156167 (LZP), the European Union's Seventh Framework Programme (FP7/2008–2013) under Grant Agreement 627951 (Marie Curie IOF to PM), the German Academic Exchange Service (DAAD) with funds from the German Federal Ministry of Education and Research (57212163 to PM), and in part by the Bundesministerium für Bildung und Forschung, Germany (BMBF, grant no. 16GW0191 to PM). JMP is recipient of the Queen Elizabeth II graduate scholarship in science and technology. PM has been supported by the BIH‐Charité Clinical Scientist Program funded by the Charité – Universitätsmedizin Berlin and the Berlin Institute of Health. DWA holds a Tier 1 Canada Research Chair (CRC) in Membrane Biogenesis. LZP holds a Tier 1 CRC in Molecular Oncology.
DOI: 10.14272/jporyhfpbknniu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H18O3/c1-7(2)11-6-12-10(5)13(16)8(3)9(4)14(12)18-15(11)17/h6-7,16H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 161.9 (Cq, COO), 148.0 (Cq, Car), 146.2 (Cq, Car), 133.9 (Cq, Car), 133.3 (+, CH), 126.7 (Cq, Car), 122.5 (Cq, Car), 116.4 (Cq, Car), 115.8 (Cq, Car), 28.9 (+, CH(CH3)2), 21.7 (+, 2C, CH(CH3)2), 13.0 (+, CH3), 12.0 (+, CH3), 10.9 (+, CH3). Impurities: Spectra shows impurity by cyclohexane at 27.1 ppm
DOI: 10.5281/zenodo.4384911
title: Phindr3D: Test Data Set 2 (human MCF10A breast cancer organoids)

description: 3D confocal image stacks of human MCF10A breast cancer organoids expressing different oncogenes to test the functionality of Phindr3D. Explanatory .txt file contained in the ZIP files. Please see the manuscript for details and on how to access the full data set: <strong>Rapid 3D phenotypic analysis of neurons and organoids using data-driven cell segmentation-free machine learning</strong> Philipp Mergenthaler*, Santosh Hariharan*, James M. Pemberton, Corey Lourenco, Linda Z. Penn, David W. Andrews <em>PLOS Computational Biology, DOI: 10.1371/journal.pcbi.1008630</em> <strong>Phindr3D is available on GitHub</strong>: GitHub - DWALab/Phindr3D
description: Funding: This work was supported by CIHR Foundation grant FDN 143312 (DWA), CIHR grant PJT 156167 (LZP), the European Union's Seventh Framework Programme (FP7/2008–2013) under Grant Agreement 627951 (Marie Curie IOF to PM), the German Academic Exchange Service (DAAD) with funds from the German Federal Ministry of Education and Research (57212163 to PM), and in part by the Bundesministerium für Bildung und Forschung, Germany (BMBF, grant no. 16GW0191 to PM). JMP is recipient of the Queen Elizabeth II graduate scholarship in science and technology. PM has been supported by the BIH‐Charité Clinical Scientist Program funded by the Charité – Universitätsmedizin Berlin and the Berlin Institute of Health. DWA holds a Tier 1 Canada Research Chair (CRC) in Membrane Biogenesis. LZP holds a Tier 1 CRC in Molecular Oncology.
DOI: 10.14272/uizkhljwmzewhj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,8-dimethyl-3-pentylchromen-2-one)
title: InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.64 (s, 1H, CH), 7.17 (d, 3J = 7.5 Hz, 1H, CHar), 6.96 (d, 3J = 7.5 Hz, 1H, CHar), 2.63–2.54 (m, 2H, 3-CCH2), 2.48 (s, 3H, CH3), 2.40 (s, 3H, CH3), 1.71–1.59 (m, 2H, CH2), 1.44–1.31 (m, 4H, 2 × CH2), 0.96–0.86 (m, 3H, CH2CH3).
DOI: 10.14272/uizkhljwmzewhj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,8-dimethyl-3-pentylchromen-2-one)
title: InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 161.9 (Cq, COO), 152.0 (Cq, 8a-Car), 135.7 (+, CH), 132.6 (Cq, Car), 131.5 (+, CarH), 129.0 (Cq, Car), 125.1 (+, CarH), 123.6 (Cq, Car), 118.1 (Cq, Car), 31.6 (–, CH2), 31.2 (–, CH2), 28.1 (–, CH2), 22.6 (–, CH2), 18.2 (+, CH3), 15.4 (+, CH3), 14.1 (+, CH2CH3).
DOI: 10.14272/uizkhljwmzewhj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5,8-dimethyl-3-pentylchromen-2-one)
title: InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2922, 2855, 1710, 1599, 1489, 1465, 1428, 1379, 1272, 1258, 1237, 1171, 1115, 1077, 1020, 996, 904, 829, 776, 755, 740, 718, 669, 615, 579, 542, 478, 443, 419 cm–1.
DOI: 10.14272/uizkhljwmzewhj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (5,8-dimethyl-3-pentylchromen-2-one)
title: InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 70 °C) m/z (%) = 245 (17) [M+H]+, 244 (87) [M]+, 229 (5) [M–CH3]+, 215 (9) [M–C2H5]+, 201 (15) [M–C3H7]+, 189 (17), 188 (100), 187 (12) [M–C4H9]+. HRMS (EI, C16H20O2): calcd 244.1458; found 244.1457.
DOI: 10.5281/zenodo.4064148
title: Phindr3D: Test Data Set 1 (primary mouse cortical neurons)

description: 3D confocal image stacks of primary cortical neurons under different treatment conditions to test the functionality of Phindr3D. Explanatory .txt file contained in the ZIP file. Please see the manuscript for details and on how to access the full data set: <strong>Rapid 3D phenotypic analysis of neurons and organoids using data-driven cell segmentation-free machine learning</strong> Philipp Mergenthaler*, Santosh Hariharan*, James M. Pemberton, Corey Lourenco, Linda Z. Penn, David W. Andrews <em>PLOS Computational Biology, DOI: 10.1371/journal.pcbi.1008630</em> <strong>Phindr3D is available on GitHub</strong>: GitHub - DWALab/Phindr3D
description: Funding: This work was supported by CIHR Foundation grant FDN 143312 (DWA), CIHR grant PJT 156167 (LZP), the European Union's Seventh Framework Programme (FP7/2008–2013) under Grant Agreement 627951 (Marie Curie IOF to PM), the German Academic Exchange Service (DAAD) with funds from the German Federal Ministry of Education and Research (57212163 to PM), and in part by the Bundesministerium für Bildung und Forschung, Germany (BMBF, grant no. 16GW0191 to PM). JMP is recipient of the Queen Elizabeth II graduate scholarship in science and technology. PM has been supported by the BIH‐Charité Clinical Scientist Program funded by the Charité – Universitätsmedizin Berlin and the Berlin Institute of Health. DWA holds a Tier 1 Canada Research Chair (CRC) in Membrane Biogenesis. LZP holds a Tier 1 CRC in Molecular Oncology.
DOI: 10.5281/zenodo.4064147
title: Phindr3D: Test Data Set 1 (primary mouse cortical neurons)

description: 3D confocal image stacks of primary cortical neurons under different treatment conditions to test the functionality of Phindr3D. Explanatory .txt file contained in the ZIP file. Please see the manuscript for details and on how to access the full data set: <strong>Rapid 3D phenotypic analysis of neurons and organoids using data-driven cell segmentation-free machine learning</strong> Philipp Mergenthaler*, Santosh Hariharan*, James M. Pemberton, Corey Lourenco, Linda Z. Penn, David W. Andrews <em>PLOS Computational Biology, DOI: 10.1371/journal.pcbi.1008630</em> <strong>Phindr3D is available on GitHub</strong>: GitHub - DWALab/Phindr3D
description: Funding: This work was supported by CIHR Foundation grant FDN 143312 (DWA), CIHR grant PJT 156167 (LZP), the European Union's Seventh Framework Programme (FP7/2008–2013) under Grant Agreement 627951 (Marie Curie IOF to PM), the German Academic Exchange Service (DAAD) with funds from the German Federal Ministry of Education and Research (57212163 to PM), and in part by the Bundesministerium für Bildung und Forschung, Germany (BMBF, grant no. 16GW0191 to PM). JMP is recipient of the Queen Elizabeth II graduate scholarship in science and technology. PM has been supported by the BIH‐Charité Clinical Scientist Program funded by the Charité – Universitätsmedizin Berlin and the Berlin Institute of Health. DWA holds a Tier 1 Canada Research Chair (CRC) in Membrane Biogenesis. LZP holds a Tier 1 CRC in Molecular Oncology.
DOI: 10.14272/uizkhljwmzewhj-uhfffaoysa-n.2
title: 5,8-Dimethyl-3-pentyl-2H-chromen-2-one
title: InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3

description: This dataset contains experimental data from a sample (5,8-dimethyl-3-pentylchromen-2-one, InChI=1S/C16H20O2/c1-4-5-6-7-13-10-14-11(2)8-9-12(3)15(14)18-16(13)17/h8-10H,4-7H2,1-3H3). 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/qrogafpzulqekr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (s, 1H, CH), 3.68 (s, 3H, OCH3), 2.61 (q, 3J = 7.3 Hz, 2H, 3-CH2), 2.42 (s, 3H, CH3), 2.34 (s, 3H, CH3), 2.30 (s, 3H, CH3), 1.25 (t, 3J = 7.3 Hz, 3H, CH2CH3). Impurities: Spectra contains water at 1.64 ppm and small unknown impurity signal (3%) at 1.1, 1.81, 2.10, 2.28, 2.52 ppm.
DOI: 10.14272/qrogafpzulqekr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.2 (Cq, COO), 152.9 (Cq, 8a-Car), 148.3 (Cq, CarOCH3), 135.3 (+, CH), 133.7 (Cq, Car), 129.4 (Cq, Car), 123.9 (Cq, Car), 123.2 (Cq, Car), 116.8 (Cq, Car), 60.7 (+, OCH3), 24.3 (–, CH2CH3), 13.3 (+, CH3), 12.8 (+, CH3), 11.9 (+, CH3), 11.3 (+, CH3).
DOI: 10.14272/qrogafpzulqekr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 60 °C) m/z (%) = 247 (13) [M+H]+, 246 (100) [M]+, 232 (13), 231 (100) [M–CH3]+, 203 (23), 194 (28), 181 (29), 179 (20), 131 (33), 119 (12), 69 (27). HRMS (EI, C15H18O3): calcd 246.1250; found 246.1252.
DOI: 10.14272/qrogafpzulqekr-uhfffaoysa-n.2
title: 3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one
title: InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3

description: This dataset contains experimental data from a sample (3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one, InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3). 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/qrogafpzulqekr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-ethyl-6-methoxy-5,7,8-trimethylchromen-2-one)
title: InChI=1S/C15H18O3/c1-6-11-7-12-10(4)13(17-5)8(2)9(3)14(12)18-15(11)16/h7H,6H2,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2926, 1698, 1596, 1446, 1380, 1335, 1285, 1199, 1138, 1088, 1033, 1002, 942, 895, 799, 780, 710, 654, 619, 588, 565 cm–1.
DOI: 10.14272/lqtfpymimkmuqx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.64 (t, 4J = 1.1, 1H, CH), 4.92 (s, 1H, OH), 2.62–2.52 (m, 2H, 3-CCH2), 2.37 (s, 3H, CH3), 2.35 (s, 3H, CH3), 2.28 (s, 3H, CH3), 1.66–1.58 (m, 2H, CH2), 1.45–1.38 (m, 2H, CH2), 0.95 (t, 3J = 7.3 Hz, 3H, CH2CH3). Impurities: ethyl acetate signal (1.7%) and unknown impurity signal at 1.1 ppm.
DOI: 10.14272/lqtfpymimkmuqx-uhfffaoysa-n.1
title: 3-Butyl-6-hydroxy-5,7,8-trimethyl-2H-chromen-2-one
title: InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3). 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/lqtfpymimkmuqx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3

description: dataset for mass spectrometry (MS) MS (70 eV, EI, 110 °C) m/z (%) = 261 (20) [M+H]+, 260 (100) [M]+, 231 (31) [M–C2H5]+, 219 (15), 218 (93) [M–C3H6]+, 217 (51) [M–C3H7]+, 189 (28). HRMS (EI, C16H20O3): calcd 260.1412; found 260.1412.
DOI: 10.14272/lqtfpymimkmuqx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 162.4 (Cq, COO), 148.1 (Cq, Car), 146.4 (Cq, Car), 136.0 (+, CH), 128.2 (Cq, Car), 126.9 (Cq, Car), 122.5 (Cq, Car), 116.5 (Cq, Car), 115.7 (Cq, Car), 31.0 (–, CH2), 30.5 (–, CH2), 22.6 (–, CH2), 14.1 (+, CH3), 13.0 (+, CH3), 11.9 (+, CH3), 10.9 (+, CH3).
DOI: 10.14272/lqtfpymimkmuqx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H20O3/c1-5-6-7-12-8-13-11(4)14(17)9(2)10(3)15(13)19-16(12)18/h8,17H,5-7H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3370, 2951, 2926, 2867, 1678, 1603, 1573, 1457, 1400, 1375, 1345, 1286, 1192, 1119, 1095, 1000, 897, 795, 758, 715, 680, 631, 570, 490, 445, 394 cm–1.
DOI: 10.14272/ukixbapvinlrjw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-ethyl-5,8-dimethylchromen-2-one)
title: InChI=1S/C13H14O2/c1-4-10-7-11-8(2)5-6-9(3)12(11)15-13(10)14/h5-7H,4H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2919, 1714, 1596, 1487, 1432, 1377, 1271, 1254, 1175, 1087, 1047, 1035, 989, 959, 907, 825, 759, 740, 722, 688, 647, 610, 578, 541, 474, 449, 433 cm–1.