cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rjqvsfjibqpcla-uhfffaoysa-n
title: C5H4F3NO2
title: InChI=1S/C5H4F3NO2/c1-2-3(10)11-4(9-2)5(6,7)8/h4H,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C5H4F3NO2/c1-2-3(10)11-4(9-2)5(6,7)8/h4H,1H3, and canonical SMILES descriptor[cheminf_000007]: O=C1OC(N=C1C)C(F)(F)F, and by the IUPAC name[cheminf_000107]: 4-methyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-23 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) BFO:0000015 | process CHMO:0001075 | elemental analysis (EA) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-1268 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/rjqvsfjibqpcla-uhfffaoysa-n/ir
title: IR (4-methyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C5H4F3NO2/c1-2-3(10)11-4(9-2)5(6,7)8/h4H,1H3)

description: dataset for IR
      
      IR (ATR, ṽ) = 414, 533, 594, 633, 700, 749, 764, 824, 870, 976, 1014, 1077, 1101, 1152, 1190, 1271, 1319, 1371, 1388, 1432, 1656, 1802 cm–1.
DOI: 10.14272/rjqvsfjibqpcla-uhfffaoysa-n/mass
title: Mass (4-methyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C5H4F3NO2/c1-2-3(10)11-4(9-2)5(6,7)8/h4H,1H3)

description: dataset for Mass
      
      MS (EI m/z, 70 eV, 40 °C): 181 (13) (ref-gas), 167 [M]+ (10), 140 (17), 131 (14), 123 (100), 120 (14), 104 (15), 82 (40), 69 (48), 54 (12). - HRMS (C5H4O2NF3): calc.: 167.0194; found: 167.0195.
DOI: 10.17632/75b9w65h93.1
title: Post-processed data for building machine learning models

description: Data sets used in the quantitative model of building demand response potential
DOI: 10.18141/1432302
title: Developing a Comprehensive Deepwater Blowout and Spill Model

description: Offshore TRS
DOI: 10.6084/m9.figshare.21725441
title: Nitrogen in irrigation water sources is a missing link in the agricultural nitrogen cycle and related policies in Europe - Supplementary data

description: Data contains severap different datasets: - "Aggregated data" refers to European and national values for the total gross irrigation requirements, N in irrigation water sources (in kg N and per total irrigated areas and arable land); - "Crop_Nirrig" contains crop-specific N in irrigation water source inputs at the grid, NUTS2 and NUTS3 levels (in kg N and kg N ha-1 yr-1); - "GIR" contains total gross irrigation requirements at the grid level - "NO3" contains the nitrate concentration in groundwater (mg NO3 l-1) and surface waters (mg N-NO3 L-1) at the grid level - "Total_Nirrig" contains total estimates of the N in irrigation water sources at the grid level. <br> Timeperiod: 2000-2010; Spatial resolution: 3x3 km (GIR) and 10x10km (NO3_sw, NO3_gw, Nirrig) <br>
DOI: 10.21227/cg5v-dk02
title: Industrial Machines Dataset for Electrical Load Disagreggation

description: This dataset contains heavy-machinery data from the Brazilian industrial sector. The data was collected in a poultry feed factory located  in the state of Minas Gerais, Brazil. Its process can be summarized to creating pellets of ration for poultry from corn or soybeans and added nutrients. The factory produces at fullscale over the entire year, thus it has well-behaved usage patterns at any time. It operates from Mondays through Fridays (and occasionally on Saturdays, in case production is below the monthly target) on a daily three-turn shift from 10:00 PM to 05:00 PM. From 05:00 PM to 10:00 PM electricity prices are higher, so the factory is closed. The site meter collects data at the factory electrical substation from the main medium voltage/low voltage transformer (MV/LV), which transforms 13.4 kV to 380 V. The factory has four different LVDBs after the MV/LV. One (1) for lights and administration-related appliances, the second (2) for pelletizing-related machinery, the third (3) for milling-related machinery and the last one (4) for general production-related machinery. Eleven GreenAnt energy meters were installed on the factory: one as a site meter and the other ten for groundtruth analysis. These meters sample data at 8 kSamples/sec internally, downsample the data to 1 Hz. Each package includes: RMS voltage, RMS current, active power, reactive power and apparent power. Samples were collected from 2017-12-11 18:43:52 UTC until 2018-04-01 21:33:17 UTC, which roughly corresponds to 111 days. Only one phase out of three was collected. We decided to do this as the factory is well balanced and would decrease the total amount of data stored by one third. There are three meters measuring distribution circuits: MV/LV transformer, LVDB-2 and LVDB-3. This means that, there are eight GreenAnt meters on the factory measuring appliances, which are:  Pelletizer I (PI); Pelletizer II (PII); Double-pole Contactor I (DPCI); Double-pole Contactor II (DPCII); Exhaust Fan I (EFI); Exhaust Fan II (EFII); Milling Machine I (MI); and Milling Machine II (MII). All machines under LVDB-2 and LVDB-3 work at 380 V and 60 Hz. The factory  As the factory is cyclically producing pellets at full power, each appliance can be modeled as a threestate machine (OFF, NO LOAD ON, FULL LOAD ON). The milling machines were the last machines to be measured. They were only measured over the last 12 days, which corresponds to roughly 10% of the time measurement intervals from other machines. FeaturesRMS VoltageRMS CurrentActive PowerReactive PowerApparent Power Appliances measuredPelletizer IPelletizer IIDouble-pole Contactor IDouble-pole Contactor IIExhaust Fan IExhaust Fan IIMilling Machine IMilling Machine II Circuits Measured:Main Medium Voltage/Low Voltage transformerPelletizers Sub-circuit (Low Voltage Distribution Board-2)Milling Machines Sub-circuit (Low Voltage Distribution Board-3)
DOI: 10.5281/zenodo.3600088
title: Tonal Pitch-Class Counts Corpus (TP3C)

description: This is the initial release; the corpus identical to the data used in Moss (2019). Transitions of Tonality. The TP3C (‘tonal pitch-class counts corpus’) is a dataset of tonal pitch-class counts of Western classical music pieces over a large historical range. It was initially created for Moss (2019) and will be continuously updated.
DOI: 10.6084/m9.figshare.1342679
title: Photographic coverage of defunct whaling station Managers Villa (36) in Grytviken, South Georgia

description: The Manager's Villa at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342760
title: Photographic coverage of defunct whaling station Provisions Store 42 in Grytviken, South Georgia

description: A Provisions Store (42) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.7799/1329290
title: WIND Toolkit Power Data Site Index

description: This spreadsheet contains per-site metadata for the WIND Toolkit sites and serves as an index for the raw data hosted on Globus connect (nrel#globus:/globusro/met_data). Aside from the metadata, per site average power and capacity factor are given. This data was prepared by 3TIER under contract by NREL and is public domain. Authoritative documentation on the creation of the underlying dataset is at: Final Report on the Creation of the Wind Integration National Dataset (WIND) Toolkit and API: http://www.nrel.gov/docs/fy16osti/66189.pdf
DOI: 10.21227/x24n-wm25
title: Handwritten Modi lipi barakhadi dataset

description: MODI script is one of the oldest written formsofmedia.Mostoftheearlywrittenknowledgeonsubjectslikemedicine, Buddhist ideology, food habits and horoscope has been written using MODI script. MODI Script was in use during Yadavas to Chhatrapati Shivaji Maharaj Era for writing administrative and government documents. Further, during Peshawas era, MODI Script was extensively used. Even during British rule, MODI Script uses are found. It started to diminish the use of MODI Script from 1960 onwards. Today MODI Script has gaining importance once again for studying & making research of Indian historical evidence. MODI is one of the languages that present special challenge to OCR.
DOI: 10.6084/m9.figshare.1342733
title: Photographic coverage of defunct whaling station Little Villa (37) in Grytviken, South Georgia

description: The Little Villa (or Drukken Villa) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342737
title: Photographic coverage of defunct whaling station Foremen's Barracks site (38) in Grytviken, South Georgia

description: The site of the Foremen's Barracks (38) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342741
title: Photographic coverage of defunct whaling station New Bakery site (47) in Grytviken, South Georgia

description: The site of the New Bakery (47) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342753
title: Photographic coverage of defunct whaling station Slop Chest (46) in Grytviken, South Georgia

description: The Slop Chest (46) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342755
title: Photographic coverage of defunct whaling station Coffee Roasting House (45) in Grytviken, South Georgia

description: The Coffee Roasting House (45) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342758
title: Photographic coverage of defunct whaling station Old Bakery (43) site in Grytviken, South Georgia

description: The Old Bakery (43) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.1342773
title: Photographic coverage of defunct whaling station Provisions Store 41 in Grytviken, South Georgia

description: A Provisions Store (41) at Grytviken, South Georgia photographed in 360 degrees. South Georgia photography taken on expedition in Austral summer 2013-2014, sponsored by the South Georgia Heritage Trust, the Association for Industrial Archaeology, the Government of South Georgia and the South Sandwich Islands, and University of Dundee. Data collected in the PhD research project of Scott Smith, located within the Centre for Remote Environments at Duncan of Jordanstone College of Art and Design at University of Dundee and is supported by the Engineering and Physical Sciences Research Council, the SGHT, the GSGSSI, and Frederik Paulsen. CC -BY -NC
DOI: 10.6084/m9.figshare.5165737
title: SPRINT Private GAN - Pre-print Code Repository

description: Deep neural networks can generate shareable biomedical data to allow reanalysis while preserving the privacy of study participants.
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/13cnmr
title: 13C NMR (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for 13C NMR
      
      13C NMR (101 MHz, Chloroform-d, ppm) δ = 125.2 (Cq, 1C), 123.1 (Cq, 1C), 96.5 (+, CH, 1C), 91.6 (+, CH, 2C), 91.6 (+, CH, 2C), 89.7 (Cq, 1C), 82.9 (Cq, q, J = 281.9 Hz, 1C), 54.8 (+, CH, q, J = 35.3 Hz, 1C).
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/1hnmr
title: 1H NMR (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, Chloroform-d, ppm) δ = 8.60 – 8.31 (m, 2H), 7.66 (tt, J = 6.9, 1.2 Hz, 1H), 7.59 – 7.49 (m, 2H), 6.26 (q, J = 4.0 Hz, 1H).
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/ir
title: IR (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for IR
      
      IR (ATR, ṽ) = 414, 533, 594, 633, 700, 749, 764, 824, 870, 976, 1014, 1077, 1101, 1152, 1190, 1231, 1271, 1319, 1371, 1388, 1432, 1656, 1802, 1839, 2128, 2973 cm–1.
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/mass
title: Mass (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for Mass
      
      MS (EI m/z, 70 eV, 20 °C): 230 (12), 229 [M]+ (100), 185 (67), 104 (83), 103 (64), 77 (38), 76 (17), 51 (22). - HRMS (C10H6O2NF3): calc.: 229.0351; found: 229.0350.
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n
title: 4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one
title: InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H, and canonical SMILES descriptor[cheminf_000007]: FC(C1N=C(C(=O)O1)c1ccccc1)(F)F, and by the IUPAC name[cheminf_000107]: 4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-15 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) BFO:0000015 | process CHMO:0001075 | elemental analysis (EA) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-8374 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/ea
title: EA (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for EA
      
      EA: calc. C 52.41; H 2.64; N 6.11. Found C 52.61; H 2.48; N 6.19.
DOI: 10.14272/goudgrbowfmvrw-uhfffaoysa-n/others
title: Others (4-phenyl-2-(trifluoromethyl)-2H-1,3-oxazol-5-one, InChI=1S/C10H6F3NO2/c11-10(12,13)9-14-7(8(15)16-9)6-4-2-1-3-5-6/h1-5,9H)

description: dataset for Others
      
      19F NMR (376 MHz, Chloroform-d, ppm) δ = -78.66 .
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n/13cnmr.1
title: 13C NMR (3-methyl-1H-quinoxalin-2-one, InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12))

description: dataset for 13C NMR
      
      13C NMR (101 MHz, DMSO-d6, ppm) δ = 159.2 (Cq, 1C), 154.9 (Cq, 1C), 131.9 (Cq, 1C), 131.6 (Cq, 1C), 129.2 (+, CH, 1C), 127.8 (+, CH, 1C), 123.0 (+, CH, 1C), 115.2 (+, CH, 1C), 20.5 (-, CH, 1C).
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n/1hnmr.1
title: 1H NMR (3-methyl-1H-quinoxalin-2-one, InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12))

description: dataset for 1H NMR
      
      1H NMR (400 MHz, DMSO-d6, ppm) δ = 12.28 (s, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.45 (t, J = 7.1 Hz, 1H), 7.29 – 7.21 (m, 2H), 2.39 (s, 3H).
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n/ea.1
title: EA (3-methyl-1H-quinoxalin-2-one, InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12))

description: dataset for EA
      
      EA: calcd C 67.49; H 5.03; N 17.49; found C 67.23; H 4.99; N 17.32.
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n.2
title: 3-methyl-1H-quinoxalin-2-one
title: InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12), and canonical SMILES descriptor[cheminf_000007]: O=c1[nH]c2ccccc2nc1C, and by the IUPAC name[cheminf_000107]: 3-methyl-1H-quinoxalin-2-one. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-7 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001075 | elemental analysis (EA) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: ComP-7731 Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n/ir.3
title: IR (3-methyl-1H-quinoxalin-2-one, InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12))

description: dataset for IR
      
      IR (ATR, ṽ) = 2959 (vw), 2835 (w), 1659 (m), 1567 (w), 1501 (w), 1485 (w), 1432 (w), 1380 (w), 1354 (w), 1277 (w), 1189 (w), 1156 (w), 1122 (vw), 1007 (w), 945 (w), 928 (w), 888 (w), 854 (w), 779 (vw), 752 (m), 726 (w), 693 (w), 599 (w), 585 (m), 562 (w), 469 (w), 453 (w), 417 (w) cm–1.
DOI: 10.14272/bmimnrpaepiydn-uhfffaoysa-n/mass.1
title: Mass (3-methyl-1H-quinoxalin-2-one, InChI=1S/C9H8N2O/c1-6-9(12)11-8-5-3-2-4-7(8)10-6/h2-5H,1H3,(H,11,12))

description: dataset for Mass
      
      MS (EI m/z, 70 eV, 50 °C): 160 [M]+ (91), 132 (100), 131 (64), 90 (11), 58 (65). HRMS (C9H8ON2): calc.: 160.0637; found: 160.0637.