cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.10077844
title: Serum PM20D1 levels is associated with nutritional status and inflammatory factors in gastric cancer patients undergoing early enteral nutrition

description: The statistical database.
DOI: 10.5281/zenodo.10077872
title: Outdoor fingerprint localization with BLE beacons

description: Introduction
The data set contains received signal strength (RSS) measurements made with Bluetooth Low Energy (BLE) technology, which can be used for outdoor fingerprint-based localization applications, as presented in an article "LOG-a-TEC Testbed Outdoor Localization Usign BLE Beacons".
Measurement setup
The measurements were created with WL1837MOD radio connected to a in-house embedded device.  The data set was collected with 40 nodes of the LOG-a-TEC testbed positioned at the campus of the Jožef Stefan Institute, Ljubljana. The experimentation area is composed of 5 x 26 positions separated by 1.2 m covering 150 square meters. On each position a mobile phone was broadcasting BLE advertising beacons with power of -2 dBm in interval of 100 ms. Surrounding testbed nodes were collecting the beacons for approximately a minute for each position.
Data set
Measurements are stored in JSON format where each object contains rss measurement (in dBm) with corresponding timestamp (in seconds). The folder contains two JSON files:

spring_data.json - measurements made in May 2022,
winter_data.json - smaller measurements made in December 2021. This data set contains only the measurements from the middle row of the campus park.
description: This research was funded by Slovenian Research Agency (ARRS) grant numbers P2-0016, P2-0016 - "COVID extension" and J2-4461.
DOI: 10.4121/e65ed658-0d8d-4890-a252-c85a7c1c2619.v1
title: SEM image of gelatin-alginate hydrogels crosslinked by diepoxy polyethylene glycol (PEG DE 500). Data underlying the research project "Gelatin-alginate hydrogels for hard-to-heal wounds" (GAlHyd)

description: Scanning electron microscopy (SEM). Hydrogel samples were placed in 2 ml Eppendorf microtubes, frozen in liquid nitrogen (T = -195.75 °С)for 15 min, then transferred to a pear-shaped flask, which was connected to freeze dryer Liofilizator Alpha 1-2 LD plus (CHRICT, Munich,Germany) equipped with a two-stage oil pump RZ 2.5 (VACUUMBRAND), pressure 0.1 mbar (10 Pa), temperature -55 °С. The dried samples were gold-covered in a nitrogen atmosphere (Pump/Gold JEOL JFC-1300), photographs of the morphology were taken on a scanning microscope (JEOL, JSM 6510 LV).
DOI: 10.23698/aida/synthetic/brgandi
title: Synthetic brain tumor images from GANs and diffusion models

description: This dataset is a collection of synthetic images generated by 5 generative models (Progressive GAN, StyleGAN1, StyleGAN2, StyleGAN3, diffusion model) trained on the BraTS 2020 and 2021 datasets [1,2,3,4,5] (which share MR volumes from brain tumor patients and the corresponding tumor annotations). The trained generative models are also shared in this dataset. See our recent work [6] for more information, and a comparison of training segmentation networks with real and synthetic images.
DOI: 10.14272/swpceclapdpmrf-uhfffaoysa-n.1
title: C12H14N2OS
title: InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3

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/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOc1nc(sc1C)c1ccc(cc1)N, and by the IUPAC name[cheminf_000107]: . 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-34520 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 79.3 (°C) 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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-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: 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/swpceclapdpmrf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3415 (w), 3321 (w), 3211 (w), 2976 (w), 2915 (w), 2891 (w), 1624 (m), 1605 (s), 1557 (vs), 1523 (s), 1479 (m), 1447 (w), 1430 (w), 1382 (m), 1361 (w), 1328 (vs), 1301 (s), 1282 (s), 1241 (m), 1175 (s), 1143 (vs), 1111 (m), 1038 (s), 974 (m), 936 (w), 903 (w), 853 (w), 830 (vs), 776 (w), 754 (m), 730 (m), 704 (s), 687 (s), 661 (m), 653 (m) cm–1.
DOI: 10.14272/swpceclapdpmrf-uhfffaoysa-n/chmo0000796
title: high-performance liquid chromatography-mass spectrometry (HPLC-MS) ()
title: InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3

description: dataset for high-performance liquid chromatography-mass spectrometry (HPLC-MS)
DOI: 10.14272/swpceclapdpmrf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (62 MHz, CDCl3 [7.26 ppm], ppm) δ = 7.90–7.56 (m, 2H), 6.91–6.52 (m, 2H), 4.43 (q, J = 7.0 Hz, 2H), 3.86 (s, 2H), 2.32 (s, 3H), 1.43 (t, J = 7.0 Hz, 3H).
DOI: 10.14272/swpceclapdpmrf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H14N2OS/c1-3-15-11-8(2)16-12(14-11)9-4-6-10(13)7-5-9/h4-7H,3,13H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (75 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.4, 159.3, 147.8, 127.0 (2C), 125.2, 115.0 (2C), 105.4, 66.5, 15.4, 9.4.
DOI: 10.14272/ynhiwfkkhydxnw-uhfffaoysa-n.1
title: C16H24N2OSSi
title: InChI=1S/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3

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/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Nc1cccc(c1)c1nc(c(s1)C)O[Si](C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: . 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-34515 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: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: 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/ynhiwfkkhydxnw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (62 MHz, CDCl3) δ = 7.65–7.34 (m, 3H), 6.93 (dt, J = 5.8, 2.8 Hz, 1H), 4.13 (s, 2H), 2.50 (s, 3H), 1.26 (s, 9H), 0.56 (s, 6H).
DOI: 10.14272/ynhiwfkkhydxnw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3

description: dataset for mass spectrometry (MS) MS (ESI) m/z = 321.1 [M+H]+
DOI: 10.14272/ynhiwfkkhydxnw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2953 (w), 2928 (w), 2857 (w), 1619 (w), 1604 (w), 1586 (w), 1550 (vs), 1497 (w), 1471 (w), 1459 (w), 1407 (vw), 1382 (w), 1361 (w), 1332 (vs), 1310 (m), 1282 (w), 1249 (m), 1205 (w), 1163 (w), 1142 (s), 1006 (w), 993 (w), 940 (m), 871 (w), 826 (vs), 815 (vs), 781 (vs), 738 (w), 724 (w), 684 (vs), 674 (s) cm–1.
DOI: 10.14272/ynhiwfkkhydxnw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H24N2OSSi/c1-11-14(19-21(5,6)16(2,3)4)18-15(20-11)12-8-7-9-13(17)10-12/h7-10H,17H2,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (75 MHz, Chloroform-d [77.0 ppm], ppm) δ = 158.9, 156.9, 146.4, 146.3, 135.3, 129.8, 116.3, 116.3, 116.2, 111.9, 111.9, 107.5, 26.0, 18.3, 9.7, -4.1.
DOI: 10.6084/m9.figshare.23522264
title: Blood cultures with one venipuncture instead of two: a prospective clinical comparative single-center study including patients in the ICU, haematology, and infectious diseases departments

description: Blood culture is a key method for diagnosing bloodstream infections. In this prospective study, we aimed to investigate whether blood cultures collected with the one-puncture method results in fewer contaminants, i.e. microorganisms from the skin or the environment, and the same detection of relevant pathogens compared to the two-puncture method. Further, we aimed to investigate if the time to blood culture positivity could be useful in evaluating contaminants. Patients planned for blood cultures were asked to participate in the study. From each recruited patient, six blood culture bottles were drawn, bottles 1–4 from the first venipuncture and bottles 5–6 from the second venipuncture. Within each patient, bottles 1–4 were compared to bottles 1, 2, 5, and 6 for contaminants and relevant pathogens. A sub-analysis was conducted on patients admitted to the ICU and those in the haematology department. We also assessed time-to-positivity for coagulase-negative staphylococci. In the final analysis, 337 episodes from 312 patients were included. Relevant pathogens were identified in 62/337 (18.4%) episodes in both methods. Contaminants were detected in 12 (3.6%) and 19 episodes (5.6%) using the one-puncture and two-puncture method (<i>p</i> = .039), respectively. Corresponding results were observed in the sub-analysis. Notably, relevant coagulase-negative staphylococci demonstrated a shorter time-to-positivity compared to contaminant coagulase-negative staphylococci. Blood cultures obtained using the one-puncture method resulted in significantly fewer contaminants and detected relevant pathogens equally to the two-puncture method. Time-to-positivity may be a useful additive indicator for predicting coagulase-negative staphylococci contamination in blood cultures.
DOI: 10.6084/m9.figshare.23522264.v1
title: Blood cultures with one venipuncture instead of two: a prospective clinical comparative single-center study including patients in the ICU, haematology, and infectious diseases departments

description: Blood culture is a key method for diagnosing bloodstream infections. In this prospective study, we aimed to investigate whether blood cultures collected with the one-puncture method results in fewer contaminants, i.e. microorganisms from the skin or the environment, and the same detection of relevant pathogens compared to the two-puncture method. Further, we aimed to investigate if the time to blood culture positivity could be useful in evaluating contaminants. Patients planned for blood cultures were asked to participate in the study. From each recruited patient, six blood culture bottles were drawn, bottles 1–4 from the first venipuncture and bottles 5–6 from the second venipuncture. Within each patient, bottles 1–4 were compared to bottles 1, 2, 5, and 6 for contaminants and relevant pathogens. A sub-analysis was conducted on patients admitted to the ICU and those in the haematology department. We also assessed time-to-positivity for coagulase-negative staphylococci. In the final analysis, 337 episodes from 312 patients were included. Relevant pathogens were identified in 62/337 (18.4%) episodes in both methods. Contaminants were detected in 12 (3.6%) and 19 episodes (5.6%) using the one-puncture and two-puncture method (<i>p</i> = .039), respectively. Corresponding results were observed in the sub-analysis. Notably, relevant coagulase-negative staphylococci demonstrated a shorter time-to-positivity compared to contaminant coagulase-negative staphylococci. Blood cultures obtained using the one-puncture method resulted in significantly fewer contaminants and detected relevant pathogens equally to the two-puncture method. Time-to-positivity may be a useful additive indicator for predicting coagulase-negative staphylococci contamination in blood cultures.
DOI: 10.14272/pgdguaoxlltzjc-pohahgresa-n.1
title: C11H10N2O3S
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

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/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-, and canonical SMILES descriptor[cheminf_000007]: O=C1N/C(=C/c2ccc(cc2)[N+](=O)[O-])/SC1C, and by the IUPAC name[cheminf_000107]: . 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-36437 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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-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: 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/pgdguaoxlltzjc-pohahgresa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (75 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 126.8 (2C), 124.1 (2C), 99.4, 42.9, 19.0.
DOI: 10.14272/pgdguaoxlltzjc-pohahgresa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3120 (w), 3051 (w), 2997 (w), 2963 (w), 2928 (w), 2899 (m), 2873 (m), 2850 (w), 2818 (m), 2763 (w), 2428 (w), 2362 (w), 2160 (w), 1685 (vs), 1623 (s), 1592 (m), 1577 (vs), 1499 (vs), 1457 (m), 1411 (w), 1375 (w), 1322 (vs), 1291 (vs), 1276 (vs), 1249 (s), 1216 (s), 1203 (m), 1184 (vs), 1106 (vs), 1071 (s), 1008 (s), 974 (m), 953 (m), 889 (m), 847 (vs), 817 (vs), 803 (vs), 746 (vs), 735 (vs), 715 (s), 694 (s), 686 (vs), 671 (vs), 656 (s) cm–1.
DOI: 10.14272/pgdguaoxlltzjc-pohahgresa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (300 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 11.36 (s, 1H), 8.18–8.13 (m, 2H), 7.46–7.42 (m, 2H), 6.14 (s, 1H), 4.31 (q, J = 7.2 Hz, 1H), 1.51 (d, J = 7.2 Hz, 3H).
DOI: 10.14272/pgdguaoxlltzjc-pohahgresa-n/chmo0000796
title: high-performance liquid chromatography-mass spectrometry (HPLC-MS) ()
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

description: dataset for high-performance liquid chromatography-mass spectrometry (HPLC-MS) MS (ESI) m/z = 251 (100) [M+H]+, 273 (76) [M+Na]+.
DOI: 10.14272/pgdguaoxlltzjc-pohahgresa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H10N2O3S/c1-7-11(14)12-10(17-7)6-8-2-4-9(5-3-8)13(15)16/h2-7H,1H3,(H,12,14)/b10-6-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (75 MHz, Chloroform-d [77.0 ppm], ppm) δ = 174.9, 143.8, 143.4, 141.5, 126.8 (2C), 124.0 (2C), 99.3, 42.9, 18.9.
DOI: 10.14272/xcrkwenudqqrop-wqlsenkssa-n.1
title: C13H16N2OS
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

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/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-, and canonical SMILES descriptor[cheminf_000007]: CCOC1=N/C(=C/c2ccc(cc2)N)/SC1C, and by the IUPAC name[cheminf_000107]: . 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-36431 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 96.7 (°C) 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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000796 | high-performance liquid chromatography-mass spectrometry (HPLC-MS) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 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/xcrkwenudqqrop-wqlsenkssa-n/chmo0000796
title: high-performance liquid chromatography-mass spectrometry (HPLC-MS) ()
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

description: dataset for high-performance liquid chromatography-mass spectrometry (HPLC-MS) MS (ESI) m/z = 249.1 [M+H]+.
DOI: 10.14272/xcrkwenudqqrop-wqlsenkssa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (75 MHz, Chloroform-d [77.0 ppm], ppm) δ = 173.2, 144.2, 132.5, 129.0 (2C), 126.6, 115.5 (2C), 101.8, 41.6, 38.0, 20.0, 12.2.
DOI: 10.14272/xcrkwenudqqrop-wqlsenkssa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3461 (vw), 3333 (w), 3218 (w), 3038 (w), 2970 (w), 2924 (w), 2871 (w), 2853 (w), 1673 (vs), 1608 (vs), 1514 (vs), 1459 (m), 1448 (m), 1442 (m), 1434 (m), 1403 (vs), 1325 (s), 1298 (s), 1274 (s), 1240 (s), 1200 (s), 1181 (m), 1135 (s), 1084 (m), 1064 (m), 1033 (w), 989 (m), 951 (w), 934 (w), 913 (w), 898 (w), 830 (vs), 812 (s), 785 (m), 732 (s), 727 (s), 673 (m), 653 (m) cm–1.
DOI: 10.14272/xcrkwenudqqrop-wqlsenkssa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (75 MHz, Chloroform-d [77.0 ppm], ppm) δ = 128.9 (2C), 115.4 (2C), 101.7, 41.5, 37.8, 19.8, 12.1.
DOI: 10.14272/xcrkwenudqqrop-wqlsenkssa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H16N2OS/c1-3-16-13-9(2)17-12(15-13)8-10-4-6-11(14)7-5-10/h4-9H,3,14H2,1-2H3/b12-8-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (300 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.20–7.18 (m, 2H), 6.69–6.66 (m, 2H), 5.93 (d, J = 2.6 Hz, 1H), 4.77 (s, 2H), 4.02 (qd, J = 7.0, 2.6 Hz, 1H), 3.76 (qd, J = 7.1, 2.6 Hz, 2H), 1.62 (dd, J = 7.1, 2.8 Hz, 3H), 1.25 (td, J = 7.3, 2.8 Hz, 3H).