cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.24288062.v1
title: Economic evaluation of sintilimab versus docetaxel as second-line treatment for patients with advanced or metastatic squamous non-small-cell lung cancer in China: a model-based cost-effectiveness analysis

description: The current study aimed to evaluate the cost-effectiveness of sintilimab versus docetaxel as second-line treatment for patients with advanced or metastatic squamous non-small-cell lung cancer (NSCLC) in China. A partitioned survival model was established to track 3-week patients’ transition and project the health and economic outputs in 15-year horizon of the two competing options among sintilimab and docetaxel. Clinical data were obtained from the ORIENT-3 trial, and cost and utility values were gathered from the local charges and published studies. Total costs, life-years, quality-adjusted life-years (QALYs), and incremental cost-effectiveness ratio (ICER) were evaluated. Sensitivity analyses were conducted to assess the robustness of the model outcomes. Base-case results revealed that sintilimab yield marginal cost of $4,700.53 and additional 0.32 QALYs, resulting in an ICER of $14,615.31 per QALY gained, which is lower than the willingness-to-pay threshold of $38,224/QALY in China. One-way sensitivity analyses showed that the cost of best supportive care was the main driver of the ICER, and probabilistic sensitivity analyses demonstrated that the model outputs were robust. Sintilimab could be considered the cost-effective second-line strategy for patients with advanced or metastatic squamous NSCLC compared with docetaxel in China.
DOI: 10.5281/zenodo.8254440
title: empty_60SDS_micelle_CHARMM36_TIP3P_10fsSF_replica1

description: empty_60SDS_micelle_CHARMM36_TIP3P_10fsSF_replica1
DOI: 10.5281/zenodo.8254441
title: empty_60SDS_micelle_CHARMM36_TIP3P_10fsSF_replica1

description: empty_60SDS_micelle_CHARMM36_TIP3P_10fsSF_replica1
DOI: 10.5517/ccdc.csd.cc2fkxwt
title: CCDC 2251557: Experimental Crystal Structure Determination

description: Related Article: Tuba Iftikhar, Natalya V. Izarova, Paul Kögerler|2023|Inorg.Chem.|63|99|doi:10.1021/acs.inorgchem.3c01051
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fkxxv
title: CCDC 2251558: Experimental Crystal Structure Determination

description: Related Article: Tuba Iftikhar, Natalya V. Izarova, Paul Kögerler|2023|Inorg.Chem.|63|99|doi:10.1021/acs.inorgchem.3c01051
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fkxyw
title: CCDC 2251559: Experimental Crystal Structure Determination

description: Related Article: Tuba Iftikhar, Natalya V. Izarova, Paul Kögerler|2023|Inorg.Chem.|63|99|doi:10.1021/acs.inorgchem.3c01051
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2fkxzx
title: CCDC 2251560: Experimental Crystal Structure Determination

description: Related Article: Tuba Iftikhar, Natalya V. Izarova, Paul Kögerler|2023|Inorg.Chem.|63|99|doi:10.1021/acs.inorgchem.3c01051
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.6084/m9.figshare.25027127.v1
title: RQ1

description: This item is a replication package for the first research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.25027127
title: RQ1

description: This item is a replication package for the first research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.22146599
title: Supplementary Files for "Metagenome-assembled genomes of three Hepatoplasmataceae provide insights into isopod-mollicute symbiosis"

description: <b>mollicutes.phylogenomic.iqtree.treefile:</b> Maximum-likelihood phylogenomic tree of 155 mollicutes based on 41 single-copy proteins, provided in the Newick format<b>faa_aligned_trimmed.zip: </b>Multiple sequence alignments of 41 single-copy protein-coding genes conserved across 155 mollicutes<b>16S.iqtree.treefile:</b> Maximum-likelihood phylogenetic tree of mollicute 16S rRNA sequences, provided in the Newick format<b>16S.aligned.trimmed.fa: </b>Multiple sequence alignment of mollicute 16S rRNA sequences<b>methods.html and </b><b>methods.md</b><b>: </b>Bioinformatic scripts used in this study, provided in the HTML and Markdown formats, respectively.<b>PhyloFlash</b><b>.zip: </b>PhyloFlash output files for isopod Illumina shotgun sequencing data<b>BDV029231.1.zip: </b>ColabFold output files for the beta-barrel-containing protein BDV029231.1<b>HCTKY_2320_Ig</b><b>.zip, </b><b>TYPL_3910_sandwich</b><b>.zip, </b><b>and </b><b>HPPSJP_2240_Ig</b><b>.zip: </b>ColabFold output files for the beta-sandwich structures in <i>Hepatoplasmataceae</i> large, repetitive ORFs<br><b>Supplementary_Meterials</b><b>.pdf: </b>PDF file containing Supplementary Figure 1 and Supplementary Tables 1-5
DOI: 10.6084/m9.figshare.22146599.v3
title: Supplementary Files for "Metagenome-assembled genomes of three Hepatoplasmataceae provide insights into isopod-mollicute symbiosis"

description:  
<strong>mollicutes.phylogenomic.iqtree.treefile:</strong> Newick format phylogenomic tree file 
<strong>faa_aligned_trimmed.zip: </strong>Multiple sequence alignments of single-copy protein-coding genes universally conserved among mollicutes <br>
<strong>16S.iqtree.treefile:</strong> Newick format phylogenetic tree based on 16S rRNA sequences
<strong>16S.aligned.trimmed.fa: </strong>Multiple sequence alignment of 16S rRNA sequences
<strong>methods.html: </strong>Bioinformatic scripts used in this study<br>
 <br>
<br>
DOI: 10.5281/zenodo.10060719
title: Removed

description: Removed
DOI: 10.5281/zenodo.10060720
title: Removed

description: Removed
DOI: 10.6084/m9.figshare.25027139
title: RQ2

description: This item is a replication package for the first research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.25027139.v1
title: RQ2

description: This item is a replication package for the first research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000604.1
title: heteronuclear single quantum coherence (HSQC) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 6.81–6.79 (m, 2H), 6.72 (t, J = 1.8 Hz, 1H), 2.35 (s, 3H), 2.27 (s, 6H).
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 1761 (vs), 1619 (m), 1591 (m), 1465 (w), 1432 (w), 1367 (s), 1292 (w), 1190 (vs), 1147 (m), 1122 (vs), 1034 (vs), 1003 (s), 969 (s), 897 (s), 851 (m), 731 (w), 703 (m), 670 (m), 666 (m), 596 (m), 561 (w), 540 (w), 524 (m) cm–1.
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000599.1
title: correlation spectroscopy (COSY) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000601.1
title: heteronuclear multiple bond coherence (HMBC) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n.2
title: (3-acetoxy-5-methyl-phenyl) acetate
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

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/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)Oc1cc(OC(=O)C)cc(c1)C, and by the IUPAC name[cheminf_000107]: (3-acetyloxy-5-methylphenyl) acetate.
 
 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-38425

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 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/kdoycaadbinrep-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.2 ppm], ppm) δ = 169.2 (2C, Cq), 151.0 (2C, Cq), 140.5 (Cq), 119.8 (2C, CH), 112.6 (CH), 21.5 (CH3), 21.2 (2C, CH3).
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 20 °C), m/z (%): 208 (12) [M]+, 166 (16), 124 (100). HRMS–EI (C11H12O4) (m/z): [M]+ Calcd 208.0730; Found 208.0728.
DOI: 10.3886/e197541v1
title: Corporate Taxes, Leverage, and Investment: Evidence from Nazi-Occupied Netherlands

description: This data deposit provides the data and replication files for Fliers et al. (2024, forthcoming in The Economic History Review). <br><br>We examine the
Netherlands around the Second World War, where the occupying Nazi regime
overhauled the country’s corporate tax regime and introduced a profit tax of 55
percent. We estimate that the new tax regime cost investors at least 300
million guilders, an amount equivalent to five percent of Dutch GDP in 1940. We
demonstrate that the tax introduction changed the financing of Dutch
businesses. In particular, we find strong evidence that debt financing
increased because it provides a tax shelter. The changes in taxation also led
to an after-tax reduction in the cost of debt, which had large real effects on
firm investment: after the end of the war, firms with more leverage had higher
capital expenditures.
description: Not applicable
description: Response Rates: Not applicable
description: Presence of Common Scales: Not applicable
description: Not applicable
description: Exchange listed firms in the Netherlands between 1938 and 1948. Smallest Geographic Unit: National
DOI: 10.3886/e197541
title: Corporate Taxes, Leverage, and Investment: Evidence from Nazi-Occupied Netherlands

description: This data deposit provides the data and replication files for Fliers et al. (2024, forthcoming in The Economic History Review). <br><br>We examine the
Netherlands around the Second World War, where the occupying Nazi regime
overhauled the country’s corporate tax regime and introduced a profit tax of 55
percent. We estimate that the new tax regime cost investors at least 300
million guilders, an amount equivalent to five percent of Dutch GDP in 1940. We
demonstrate that the tax introduction changed the financing of Dutch
businesses. In particular, we find strong evidence that debt financing
increased because it provides a tax shelter. The changes in taxation also led
to an after-tax reduction in the cost of debt, which had large real effects on
firm investment: after the end of the war, firms with more leverage had higher
capital expenditures.
description: Not applicable
description: Response Rates: Not applicable
description: Presence of Common Scales: Not applicable
description: Not applicable
description: Exchange listed firms in the Netherlands between 1938 and 1948. Smallest Geographic Unit: National
DOI: 10.3886/e197541v3
title: Corporate Taxes, Leverage, and Investment: Evidence from Nazi-Occupied Netherlands

description: This data deposit provides the data and replication files for Fliers et al. (2024, forthcoming in The Economic History Review). <br><br>We examine the
Netherlands around the Second World War, where the occupying Nazi regime
overhauled the country’s corporate tax regime and introduced a profit tax of 55
percent. We estimate that the new tax regime cost investors at least 300
million guilders, an amount equivalent to five percent of Dutch GDP in 1940. We
demonstrate that the tax introduction changed the financing of Dutch
businesses. In particular, we find strong evidence that debt financing
increased because it provides a tax shelter. The changes in taxation also led
to an after-tax reduction in the cost of debt, which had large real effects on
firm investment: after the end of the war, firms with more leverage had higher
capital expenditures.
description: Not applicable
description: Response Rates: Not applicable
description: Presence of Common Scales: Not applicable
description: Not applicable
description: Exchange listed firms in the Netherlands between 1938 and 1948. Smallest Geographic Unit: National
DOI: 10.3886/e197541v2
title: Corporate Taxes, Leverage, and Investment: Evidence from Nazi-Occupied Netherlands

description: This data deposit provides the data and replication files for Fliers et al. (2024, forthcoming in The Economic History Review). <br><br>We examine the
Netherlands around the Second World War, where the occupying Nazi regime
overhauled the country’s corporate tax regime and introduced a profit tax of 55
percent. We estimate that the new tax regime cost investors at least 300
million guilders, an amount equivalent to five percent of Dutch GDP in 1940. We
demonstrate that the tax introduction changed the financing of Dutch
businesses. In particular, we find strong evidence that debt financing
increased because it provides a tax shelter. The changes in taxation also led
to an after-tax reduction in the cost of debt, which had large real effects on
firm investment: after the end of the war, firms with more leverage had higher
capital expenditures.
description: Not applicable
description: Response Rates: Not applicable
description: Presence of Common Scales: Not applicable
description: Not applicable
description: Exchange listed firms in the Netherlands between 1938 and 1948. Smallest Geographic Unit: National
DOI: 10.6084/m9.figshare.25027151
title: RQ3

description: This item is a replication package for the third research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.25027151.v1
title: RQ3

description: This item is a replication package for the third research question of the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.25027154
title: EASE2024 - Log Density - Replication Package

description: This item is a replication package for the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.25027154.v1
title: EASE2024 - Log Density - Replication Package

description: This item is a replication package for the paper entitled "How Much Logs Does My Source Code File Need? Learning to Predict the Density of Logs"
DOI: 10.6084/m9.figshare.24189078.v1
title: Source data of "Simulations of atmospheric sputtering at Io"

description: This dataset includes Io’s neutral atmospheric density profiles, ion-neutral and neutral collision cross sections utilized in the model simulation, and the results of sputtering yields displayed in figure 2 in this study.
DOI: 10.6084/m9.figshare.24189078.v2
title: Source data and model code of "Atmospheric sputtering of model Io's atmospheres by S++ and O+ in 1D"

description: This dataset includes the figure data presented in this study and model code.
DOI: 10.14272/wnnfoaqkfkijqp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-hydroxy-5-methylphenyl) acetate)
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 6.48–6.46 (m, 2H), 6.36 (t, J = 1.7 Hz, 1H), 5.65 (br.s, 1H), 2.28 (s, 3H), 2.27 (s, 3H).
DOI: 10.14272/wnnfoaqkfkijqp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((3-hydroxy-5-methylphenyl) acetate)
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3357 (s), 2919 (w), 2847 (w), 1725 (vs), 1697 (w), 1604 (vs), 1500 (w), 1463 (m), 1429 (m), 1377 (m), 1370 (m), 1344 (w), 1312 (s), 1293 (s), 1232 (vs), 1218 (vs), 1154 (vs), 1119 (vs), 1034 (vs), 999 (s), 970 (vs), 904 (vs), 854 (s), 817 (vs), 725 (m), 673 (vs), 622 (vs), 606 (vs), 589 (vs), 569 (vs), 541 (m), 521 (s), 514 (m) cm–1.
DOI: 10.14272/kdoycaadbinrep-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-acetyloxy-5-methylphenyl) acetate)
title: InChI=1S/C11H12O4/c1-7-4-10(14-8(2)12)6-11(5-7)15-9(3)13/h4-6H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 6.80–6.79 (m, 2H), 6.72 (t, J = 1.8 Hz, 1H), 2.35 (s, 3H), 2.27 (s, 6H).
DOI: 10.14272/wnnfoaqkfkijqp-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ((3-hydroxy-5-methylphenyl) acetate)
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/wnnfoaqkfkijqp-uhfffaoysa-n.1
title: (3-hydroxy-5-methyl-phenyl) acetate
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,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/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC(=O)Oc1cc(C)cc(c1)O, and by the IUPAC name[cheminf_000107]: (3-hydroxy-5-methylphenyl) acetate.
 
 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-38404

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/wnnfoaqkfkijqp-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ((3-hydroxy-5-methylphenyl) acetate)
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wnnfoaqkfkijqp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ((3-hydroxy-5-methylphenyl) acetate)
title: InChI=1S/C9H10O3/c1-6-3-8(11)5-9(4-6)12-7(2)10/h3-5,11H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)