cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n.1
title: methyl 1-(1-cyclopentyl-1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylate
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

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/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1nnn(c1)c1ccn(n1)C1CCCC1, 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-20645

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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: 

 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/rztmduayrstlaq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 80 °C), m/z (%): 261 (42) [M]+, 202 (21), 165 (100), 160 (13), 133 (68), 122 (33), 107 (72), 94 (17), 84 (25), 79 (15), 69 (31), 52 (27).HRMS–EI (C12H15O2N5) (m/z): [M]+ Calcd 261.1220; Found 261.1222.
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.70 (s, 1H), 7.49 (d, J = 2.4 Hz, 1H), 6.72 (d, J = 2.3 Hz, 1H), 4.69–4.62 (m, 1H), 3.99 (s, 3H), 2.23–2.14 (m, 2H), 2.09–2.00 (m, 2H), 1.95–1.85 (m, 2H), 1.79–1.68 (m, 2H). Impurity: Spectrum contains cyclohexane at 1.42 ppm.
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3128 (w), 3118 (w), 3078 (w), 2952 (m), 2927 (m), 2868 (m), 2809 (w), 2747 (w), 2690 (w), 1735 (m), 1727 (m), 1537 (vs), 1487 (w), 1463 (w), 1453 (w), 1436 (m), 1380 (m), 1363 (w), 1322 (m), 1313 (m), 1249 (w), 1231 (vs), 1204 (s), 1194 (s), 1156 (m), 1103 (m), 1082 (w), 1037 (vs), 938 (s), 919 (m), 899 (w), 841 (m), 806 (m), 766 (vs), 754 (vs), 713 (w), 693 (w), 646 (w), 618 (w), 551 (w), 541 (w), 531 (w), 507 (w), 490 (w), 445 (w), 402 (w), 378 (w) cm–1.
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.27 (s, 1H), 8.98 (s, 1H), 7.97 (dd, J = 1.7 Hz, J = 2.2 Hz, 1H), 7.93–7.89 (m, 2H), 7.05–7.02 (m, 2H), 6.73 (t, J = 2.1 Hz, 1H), 3.80 (s, 3H).
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3281 (w), 3139 (m), 3118 (m), 3071 (w), 3029 (w), 2993 (w), 2970 (w), 2929 (m), 2901 (w), 2876 (w), 2837 (w), 1618 (m), 1561 (vs), 1541 (w), 1493 (vs), 1487 (vs), 1462 (m), 1453 (m), 1443 (m), 1426 (w), 1407 (w), 1357 (w), 1339 (w), 1307 (m), 1292 (w), 1249 (vs), 1232 (vs), 1174 (vs), 1123 (w), 1109 (w), 1065 (s), 1054 (m), 1030 (vs), 982 (m), 976 (w), 938 (m), 918 (m), 894 (w), 858 (w), 819 (vs), 795 (vs), 764 (vs), 751 (vs), 727 (s), 704 (m), 693 (w), 656 (w), 633 (w), 620 (vs), 613 (vs), 526 (s), 511 (m), 477 (w), 446 (w), 429 (w), 408 (w) cm–1.
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 159.3 (Cq), 146.6 (Cq), 146.1 (Cq), 131.3 (CH), 126.8 (CH, 2C), 122.7 (Cq), 118.2(CH), 114.3 (CH, 2C), 96.4 (CH), 55.2 (CH3).
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 160 °C), m/z (%): 241 (21) [M]+, 213 (100), 198 (50), 186 (29), 170 (14), 132 (16), 89 (15).HRMS–EI (C12H11ON5) (m/z): [M]+ Calcd 241.0958; Found 241.0960.
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pqoynaqplqywlu-uhfffaoysa-n.1
title: 4-(4-methoxyphenyl)-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole
title: InChI=1S/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15)

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/C12H11N5O/c1-18-10-4-2-9(3-5-10)11-8-17(16-14-11)12-6-7-13-15-12/h2-8H,1H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1n[nH]cc1, 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-20655

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 205.4 - 246.9 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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: 

 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/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 70 °C), m/z (%): 191 (2) [M]+, 162 (13), 148 (14), 120 (100), 94 (12).HRMS–EI (C9H13N5) (m/z): [M]+ Calcd 191.1165; Found 191.1166.
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3126 (m), 3115 (m), 3075 (w), 2986 (w), 2951 (s), 2919 (s), 2857 (s), 2806 (m), 2747 (w), 2691 (w), 1557 (m), 1534 (vs), 1489 (w), 1463 (w), 1453 (w), 1441 (w), 1378 (m), 1366 (w), 1312 (w), 1231 (vs), 1204 (w), 1193 (w), 1187 (w), 1103 (m), 1082 (w), 1055 (vs), 1038 (vs), 1020 (w), 939 (s), 919 (m), 849 (s), 817 (m), 766 (vs), 754 (vs), 713 (w), 691 (w), 652 (w), 618 (w), 514 (w), 490 (w), 405 (w), 401 (w), 378 (w) cm–1.
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.5 (Cq), 147.2 (Cq), 130.7 (CH), 118.8 (CH), 96.9 (CH), 31.4 (CH2), 25.2 (CH2), 22.2 (CH2), 13.8 (CH3).
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n.1
title: 4-butyl-1-(1H-pyrazol-3-yl)-1H-1,2,3-triazole
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

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/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12), and canonical SMILES descriptor[cheminf_000007]: CCCCc1cn(nn1)c1cc[nH]n1, 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-20671

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 86.7 - 88.3 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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: 

 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/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.95 (s, 1H), 7.73 (d, J = 2.4 Hz, 1H), 6.76 (d, J = 2.4 Hz, 1H), 2.82 (t, J = 7.6 Hz, 2H), 1.77–1.69 (m, 2H), 1.43 (h, J = 7.3 Hz, 2H), 0.96 (t, J = 7.4 Hz, 3H).Missing Signal (1H, NH)
DOI: 10.14272/nlsvjzhxbpjqpm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H13N5/c1-2-3-4-8-7-14(13-11-8)9-5-6-10-12-9/h5-7H,2-4H2,1H3,(H,10,12)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.21942/uva.24829896
title: Dataset Collagen Self Assembly in H<sub>2</sub>O and D<sub>2</sub>O.

description: This zip file contains data, and analysis for the paper "Elucidating the role of water in collagen self-assembly by isotopically modulating collagen hydration".Please feel free to contact us in case of questions or details.<br>
DOI: 10.6084/m9.figshare.22782609
title: Sputum pathogen spectrum and clinical outcomes of upper respiratory tract infection in bronchiectasis exacerbation: a prospective cohort study

description: Upper respiratory tract infection (URTI) is common in humans. We sought to profile sputum pathogen spectrum and impact of URTI on acute exacerbation of bronchiectasis (AE). Between March 2017 and December 2021, we prospectively collected sputum from adults with bronchiectasis. We stratified AEs into events related (URTI-AE) and unrelated to URTI (non-URTI-AE). We captured URTI without onset of AE (URTI-non-AE). We did bacterial culture and viral detection with polymerase chain reaction, and explored the pathogen spectrum and clinical impacts of URTI-AE via longitudinal follow-up. Finally, we collected 479 non-AE samples (113 collected at URTI-non-AE and 225 collected at clinically stable) and 170 AE samples (89 collected at URTI-AE and 81 collect at non-URTI-AE). The viral detection rate was significantly higher in URTI-AE (46.1%) than in non-URTI-AE (4.9%) and URTI-non-AE (11.5%) (both <i>P </i>&lt; 0.01). Rhinovirus [odds ratio (OR): 5.00, 95% confidence interval (95%CI): 1.06–23.56, <i>P </i>= 0.03] detection was independently associated with URTI-AE compared with non-URTI-AE. URTI-AE tended to yield higher viral load and detection rate of rhinovirus, metapneumovirus and bacterial shifting compared with URTI-non-AE. URTI-AE was associated with higher initial viral loads (esp. rhinovirus, metapneumovirus), greater symptom burden (higher scores of three validated questionnaires) and prolonged recovery compared to those without. Having experienced URTI-AE predicted a greater risk of future URTI-AE (OR: 10.90, 95%CI: 3.60–33.05). In summary, URTI is associated with a distinct pathogen spectrum and aggravates bronchiectasis exacerbation, providing the scientific rationale for the prevention of URTI to hinder bronchiectasis progression.
DOI: 10.14272/icpvqayxopzikf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 165.9, 145.9, 145.5, 141.2, 134.7, 129.8 (2C), 128.9, 125.5 (2C), 120.0, 95.5, 52.1, 10.6.
DOI: 10.21942/uva.24829896.v8
title: Dataset Collagen Self Assembly in H<sub>2</sub>O and D<sub>2</sub>O.

description: This zip file contains data, and analysis for the paper "Elucidating the role of water in collagen self-assembly by isotopically modulating collagen hydration".Please feel free to contact us in case of questions or details.<br>
DOI: 10.14272/icpvqayxopzikf-uhfffaoysa-n.1
title: methyl 4-(1-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-4-yl)benzoate
title: InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)

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/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)c1nnn(c1)c1n[nH]c(c1)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-20696

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 191.0 - 236.7 (°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: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: 

 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: 10.21942/uva.24829896.v7
title: Elucidating the role of water in collagen self assembly by isotopically modulating collagen hydration

description: This zip file contains data, and analysis for the paper.
Please feel free to contact me in case of questions or details. 
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DOI: 10.6084/m9.figshare.22782609.v2
title: Sputum pathogen spectrum and clinical outcomes of upper respiratory tract infection in bronchiectasis exacerbation: a prospective cohort study

description: Upper respiratory tract infection (URTI) is common in humans. We sought to profile sputum pathogen spectrum and impact of URTI on acute exacerbation of bronchiectasis (AE). Between March 2017 and December 2021, we prospectively collected sputum from adults with bronchiectasis. We stratified AEs into events related (URTI-AE) and unrelated to URTI (non-URTI-AE). We captured URTI without onset of AE (URTI-non-AE). We did bacterial culture and viral detection with polymerase chain reaction, and explored the pathogen spectrum and clinical impacts of URTI-AE via longitudinal follow-up. Finally, we collected 479 non-AE samples (113 collected at URTI-non-AE and 225 collected at clinically stable) and 170 AE samples (89 collected at URTI-AE and 81 collect at non-URTI-AE). The viral detection rate was significantly higher in URTI-AE (46.1%) than in non-URTI-AE (4.9%) and URTI-non-AE (11.5%) (both <i>P </i>&lt; 0.01). Rhinovirus [odds ratio (OR): 5.00, 95% confidence interval (95%CI): 1.06–23.56, <i>P </i>= 0.03] detection was independently associated with URTI-AE compared with non-URTI-AE. URTI-AE tended to yield higher viral load and detection rate of rhinovirus, metapneumovirus and bacterial shifting compared with URTI-non-AE. URTI-AE was associated with higher initial viral loads (esp. rhinovirus, metapneumovirus), greater symptom burden (higher scores of three validated questionnaires) and prolonged recovery compared to those without. Having experienced URTI-AE predicted a greater risk of future URTI-AE (OR: 10.90, 95%CI: 3.60–33.05). In summary, URTI is associated with a distinct pathogen spectrum and aggravates bronchiectasis exacerbation, providing the scientific rationale for the prevention of URTI to hinder bronchiectasis progression.
DOI: 10.14272/icpvqayxopzikf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 170 °C), m/z (%): 531 (10), 441 (11), 283 (4) [M]+, 255 (100), 224 (28), 214 (18), 196 (14), 162 (10), 155 (15), 129 (16), 101 (12), 89 (15).HRMS–EI (C14H13O2N5) (m/z): [M]+ Calcd 283.1064; Found 283.1065.
DOI: 10.14272/icpvqayxopzikf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.99 (s, 1H), 9.20 (s, 1H), 8.14–8.12 (m, 2H), 8.05–8.03 (m, 2H), 6.51 (dd, J = 2.2 Hz, J = 0.9 Hz, 1H), 3.87 (s, 3H), 2.33 (s, 3H).Impurities: This spectrum contains water at 3.35 ppm and grease at 1.37 and 1.20 ppm.