cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.2653156
title: 0.1 ms of asymmetric GM1:POPC/POPC (16:84/100) bilayer

description: Cone-like GM1. Third 25 microseconds of total 100 microseconds.
DOI: 10.5281/zenodo.2653157
title: 0.1 ms of asymmetric GM1:POPC/POPC (16:84/100) bilayer

description: Cone-like GM1. First 25 microseconds of total 100 microseconds.
DOI: 10.25739/awh3-dm39
title: Oryza officinalis complex gene and repeat annotations

description: Gene and repeat annotations for Oryza officinalis, Oryza eichingeri and Oryza rhizomatis
DOI: 10.5281/zenodo.2653164
title: 0.1 ms of asymmetric GM1:POPC/POPC (16:84/100) bilayer

description: Cone-like GM1. Second 25 microseconds of total 100 microseconds.
DOI: 10.5281/zenodo.2650095
title: Precursor dataset CNk2

description: Dataset for TotalControl flow database precursor simulation CNk2.

Further information, including description of the dataset can be found in the deliverable report:

Andersen SJ, Meyers J, Munters W, Sood I, Troldborg N. "Flow Database for reference wind farms part 1: precursor simulations"
DOI: 10.5281/zenodo.2650721
title: Alignment and mapping methodology impact transcript abundance estimation

description: <pre>SRR109.txt -&gt; list of accession numbers used for experimental analysis. simulatedquants -&gt; Bowtie2 pipeline quantification results on the 109 samples, that are used to simulate datasets for futher analysis. scriptsSimulate -&gt; scripts to generate simulated data using the 109 quantification results on real data. The "runme.sh" file can be executed to generate a "data" folder with all the simulated reads and ground truth count and TPM values. table1Data -&gt; fasta and true abundance files for 10 replicates of simulated data (from human transcriptome GENCODE v29) used to generate table 1 of the manuscript. table2Data -&gt; fasta and true abundance files for 10 replicates of simulated data (from mouse transcriptome PWK variant) used to generate table 2 of the manuscript. refFastas -&gt; the human and mouse reference fasta files containing the sequence-similar decoy sequences, which can be used to construct the salmon index for SA.</pre>
DOI: 10.5281/zenodo.2650722
title: Alignment and mapping methodology impact transcript abundance estimation

description: SRR109.txt -&gt; list of accession numbers used for experimental analysis.

simulatedquants -&gt; Bowtie2 pipeline quantification results on the 109 samples, that are used to simulate datasets for futher analysis.

scriptsSimulate -&gt; scripts to generate simulated data using the 109 quantification results on real data. The "runme.sh" file can be executed to generate a "data" folder with all the simulated reads and ground truth count and TPM values.

table1Data -&gt; fasta and true abundance files for 10 replicates of simulated data (from human transcriptome GENCODE v29) used to generate table 1 of the manuscript.

table2Data -&gt; fasta and true abundance files for 10 replicates of simulated data (from mouse transcriptome PWK variant) used to generate table 2 of the manuscript.

HSVquants -&gt; quantification results from all methods on the 3 HSV-1 infected datasets used for differential expression testing. Note that the text files in every dataset folder contain adjusted p-values from DESeq2 for each method.
DOI: 10.14457/nida.the.2010.41
title: An analysis of local government expenditures : reconcilling socioeconomic, political and governmental perspectives
DOI: 10.5281/zenodo.2650097
title: Precursor dataset CNk4

description: Dataset for TotalControl flow database precursor simulation of a conventionally neutral atmospheric boundary layer flow (Casename CNk4).

Further information, including description of the case and dataset can be found in the deliverable report at: 

Andersen SJ, Meyers J, Munters W, Sood I, Troldborg N. "Flow Database for reference wind farms part 1: precursor simulations"
DOI: 10.5281/zenodo.2650099
title: Precursor dataset PDk

description: Dataset for TotalControl flow database precursor simulation of a pressure-driven high Reynolds number boundary layer flow (Casename PDk).

Further information, including description of the case and dataset can be found in the deliverable report at: 

Andersen SJ, Meyers J, Munters W, Sood I, Troldborg N. "Flow Database for reference wind farms part 1: precursor simulations"
DOI: 10.5281/zenodo.2653169
title: 0.1 ms of asymmetric GM1:POPC/POPC (16:84/100) bilayer

description: Cone-like GM1. Third 25 microseconds of total 100 microseconds.
DOI: 10.5281/zenodo.2653184
title: version6

description: 5c76f20d-d6a2-4966-b058-4a0d67d63751
DOI: 10.18716/nmrshiftdb2/20253147
title: NMR data for Artemisinin
DOI: 10.5281/zenodo.2653183
title: version6

description: 5c76f20d-d6a2-4966-b058-4a0d67d63751
DOI: 10.5281/zenodo.2653185
title: version7

description: 5c76f20d-d6a2-4966-b058-4a0d67d63751
DOI: 10.5281/zenodo.2653186
title: version7

description: 5c76f20d-d6a2-4966-b058-4a0d67d63751
DOI: 10.5281/zenodo.2653187
title: 0.1 ms of asymmetric GM1:POPC/POPC (21:79/100) bilayer

description: Cone-like GM1. Third 25 microseconds of total 100 microseconds.
DOI: 10.5281/zenodo.2653188
title: 0.1 ms of asymmetric GM1:POPC/POPC (21:79/100) bilayer

description: Cone-like GM1. First 25 microseconds of total 100 microseconds.
DOI: 10.5281/zenodo.2653191
title: version3

description: b8aa4a90-1cbe-447d-a0c1-1e83c754dcfd
DOI: 10.5281/zenodo.2653192
title: version3

description: b8aa4a90-1cbe-447d-a0c1-1e83c754dcfd
DOI: 10.5281/zenodo.2653193
title: version17

description: b8aa4a90-1cbe-447d-a0c1-1e83c754dcfd
DOI: 10.5281/zenodo.2653194
title: version17

description: b8aa4a90-1cbe-447d-a0c1-1e83c754dcfd
DOI: 10.5281/zenodo.2653517
title: Human alpha-aminoadipic semialdehyde synthase (AASS); A Target Enabling Package

description: This work provides the early tools to develop substrate reduction inhibitors for a genetic childhood seizure disorder, with the hypothesis to target the enzyme (AASS) upstream of the defective gene (ALDH7A1) in the human lysine metabolic pathway. This TEP package includes recombinant human AASS purification protocols, structures of the AASS second domain in different states, in vitro assays to detect ligand binding (differential scanning fluorimetry) and enzyme activity (NADH formation) of human AASS, as well as initial chemical matters.
description: This document represents version 6 of the TEP datasheet and includes all updates on the project as of April 2019.  For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.17036/researchdata.aston.ac.uk.00000416
title: Data underpinning article "Nonlinear crosstalk evaluation and mitigation in polarisation-insensitive fopa"
DOI: 10.17036/researchdata.aston.ac.uk.00000419
title: Data and software for "A method for calculating the strength of evidence associated with an earwitness’s claimed recognition of a familiar speaker"
DOI: 10.17036/researchdata.aston.ac.uk.00000421
title: Data and software for "A method for calculating the strength of evidence associated with an earwitness’s claimed recognition of a familiar speaker"
DOI: 10.5281/zenodo.2653198
title: version2

description: aea03ec5-1cba-4242-a1f7-d3cbcdf1f8d6
DOI: 10.5281/zenodo.2653199
title: version2

description: aea03ec5-1cba-4242-a1f7-d3cbcdf1f8d6
DOI: 10.17036/researchdata.aston.ac.uk.00000412
title: Data underpinning article "Demonstration of FOPA to improve performance for extended reach PON in burst-mode operation"
DOI: 10.17036/researchdata.aston.ac.uk.00000413
title: Data underpinning article "Full frequency domain model for strong nonlinear third order parametric processes"
DOI: 10.18716/nmrshiftdb2/20253147/chiuz_cdcl3
title: ChiuZ NMR dataset for Artemisinin in Chloroform-D1 (CDCl3)
DOI: 10.25345/c5qw7n
title: MassIVE MSV000083731 - Aqueous humor: control vs naive vs persistent
title: 1234567890 1234567890 1234567890 1234567890 1234567890 1234567890 1234567890
DOI: 10.5281/zenodo.2653195
title: 0.1 ms of asymmetric GM1:POPC/POPC (21:79/100) bilayer

description: Cone-like GM1. Second 25 microseconds of total 100 microseconds.
DOI: 10.18716/nmrshiftdb2/40247517
title: NMR data for Fraxin
DOI: 10.5281/zenodo.2653200
title: 0.1 ms of asymmetric GM1:POPC/POPC (21:79/100) bilayer

description: Cone-like GM1. Third 25 microseconds of total 100 microseconds.
DOI: 10.14469/hpc/5565
title: Houk TS1 6-31G(d) water G=-804.395336

description: Gaussian Calculation
DOI: 10.14469/hpc/5566
title: Houk TS1 6-31G(d), gas phase IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/5567
title: Houk TS1 6-31G(d) water IRC

description: Gaussian Calculation
DOI: 10.14469/hpc/5568
title: Houk TS1 Def2-TZVPP water G=-804.682270

description: Gaussian Calculation
DOI: 10.5519/qd.8zo0shwc
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1338108 records)
DOI: 10.5281/zenodo.2653207
title: S35 | INDOORCT16 | Indoor Environment Substances from 2016 Collaborative Trial

description: This is the collection associated with list S35 INDOORCT16 on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S35

INDOORCT16

<strong>Indoor Environment Substances from 2016 Collaborative Trial</strong>

Indoor CT Lists XLSX (14/02/2019)

INDOORCT16 Merged CSV, XLSX (14/02/2019)

INDOORCT16 Merged InChIKeys (14/02/2019)

Lists of GC-MS and LC-MS compounds and DSFP output, plus merged files from the Indoor Dust Collaborative Trial, 2016 provided by Peter Haglund (UMU) and Pawel Rostkowski (NILU). Details in Rostkowski <em>et al</em>. 2019 DOI: 10.1007/s00216-019-01615-6
DOI: 10.14469/hpc/5564
title: Houk TS1 6-31G(d), gas phase G=-804.376378

description: Gaussian Calculation
DOI: 10.18716/nmrshiftdb2/20252986
title: NMR data for (2R)-2-[[(2''E'')-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]]oxy]-3-(3,4-dihydroxyphenyl)propanoic acid; rosmarinic acid
DOI: 10.5281/zenodo.2653213
title: S36 | UBAPMT | Potential Persistent, Mobile and Toxic (PMT) substances

description: This is the collection associated with list S36 UBAPMT on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S36

UBAPMT

<strong>Potential Persistent, Mobile and Toxic (PMT) substances</strong>

UBA PMT Original XLSM (18/10/2018)<br>
UBAPMT CSV, XLSX (25/01/2019)

UBAPMT InChIKeys (25/01/2019)

A list of REACH substances that could fulfil proposed (very) Persistent, (very) Mobile and Toxic (PMT/vPvM) criteria, proposed by UBA. Derived from a research project by Norwegian Geotechnical Institute (NGI). Provided by Peter von der Ohe (UBA) and Stellan Fischer (KEMI), details in this technical note.
description: Derived from a research project by Norwegian Geotechnical Institute (NGI)
DOI: 10.5281/zenodo.2653513
title: Perspectives of ammunition users on the use of lead ammunition and its potential impacts on wildlife and humans

description: Views of UK ammunition users about lead ammunition were statistically analysed using Q-methodology. Each participant was asked to rank, in order of agreement, 56 opinion statements about the topic. The dataset therefore includes information on:

1. The participant ID (all participants were anonymous)

2. The individual scores given to each statement by the participant, where -5 relates to statements most strongly disagreed with and +5 relates to statements most agreed with. There were a fixed number of statements along the scale.

A pyramid shaped grip (know as an array) was used for the sorting exercise as it requires participants to rank statements in a forced quasi-normal distribution. See Figure S1 (Supplementary Materials).
DOI: 10.5281/zenodo.2653514
title: Perspectives of ammunition users on the use of lead ammunition and its potential impacts on wildlife and humans

description: Views of UK ammunition users about lead ammunition were statistically analysed using Q-methodology. Each participant was asked to rank, in order of agreement, 56 opinion statements about the topic. The dataset therefore includes information on:

1. The participant ID (all participants were anonymous)

2. The individual scores given to each statement by the participant, where -5 relates to statements most strongly disagreed with and +5 relates to statements most agreed with. There were a fixed number of statements along the scale.

A pyramid shaped grip (know as an array) was used for the sorting exercise as it requires participants to rank statements in a forced quasi-normal distribution. See Figure S1 (Supplementary Materials).
DOI: 10.18716/nmrshiftdb2/40247517/chiuz_cd3od
title: ChiuZ NMR dataset for Fraxin in Methanol-D4 (CD3OD)
DOI: 10.5281/zenodo.2653542
title: Human Hydroxyacid Oxidase (HAO1); A Target Enabling Package

description: This project provides the tools and data to develop small molecule inhibitors for an inherited metabolic disorder (Primary hyperoxaluria type 1) due to the defective enzyme (AGXT), by targeting the enzyme (HAO1) upstream of the glyoxylate metabolic pathway to mitigate the defect (i.e. substrate reduction approach). This TEP package includes recombinant human HAO1 purification protocols, structures of the HAO1 in different states, <em>in vitro </em>assays to detect ligand/inhibitor binding (DSF, SPR) and enzyme activity (amplex red assay) of human HAO1, as well as initial chemical matters identified from crystallography-based fragment screening.
description: This document represents version 2 of the TEP datasheet and includes all updates on the project as of April 2019. For more information about TEPs and the TEP Programme, please visit https://thesgc.org/tep.
DOI: 10.5281/zenodo.2653458
title: Plot data for the paper "Jets in the Magnetosheath: IMF Control of Where They Occur"

description: Plot data for the histograms and 2D maps of the paper "Jets in the Magnetosheath: IMF Control of Where They Occur" by L.Vuorinen, H. Hietala, and F. Plaschke. Please contact L. Vuorinen (lakavu@utu.fi) for additional information.
DOI: 10.14469/hpc/5569
title: Houk TS1 6-31G(d) chloroform

description: Gaussian Calculation
DOI: 10.14469/hpc/5570
title: 1-(4-methoxyphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalene

description: FAIR data for 1-(4-methoxyphenyl)-1-methyl-1,2,3,4-tetrahydronaphthalene
DOI: 10.5281/zenodo.2653457
title: Plot data for the paper "Jets in the Magnetosheath: IMF Control of Where They Occur"

description: Plot data for the histograms, 2D maps and bar plot of the paper "Jets in the Magnetosheath: IMF Control of Where They Occur" by L.Vuorinen, H. Hietala, and F. Plaschke. Please contact L. Vuorinen (lakavu@utu.fi) for additional information.
DOI: 10.14469/hpc/5571
title: 1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene

description: FAIR data for 1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene
DOI: 10.17632/kbjz4k5649.1
title: Data for: The Extraction of Campbell Diagrams from the Dynamical System Representation of a Foil-Air Bearing Rotor Model

description: First file: matrices used in rotor equations 2(e) for section 4 case study; H_VP is the modal matrix in eq. (4) augmented over 20 points that have z coordinates defined in the 20 by 1 vector z. Second file: matrices used in the FFSMM equations (10(a)) for section 5 case study; the names of the Matlab variables follow the nomenclature of reference [30] (Bin Hassan, Bonello (2017) "A new modal-based approach...", Journal of Sound and Vibration). Third file: matrices used in rotor equations 2(e) for section 6 case study; H_VP is the modal matrix in eq. (4) augmented over 20 points that have z coordinates defined in the 20 by 1 vector z.
DOI: 10.5281/zenodo.2653561
title: S38 | SOLNSLMCTPS | SOLUTIONS Predicted Transformation Products by LMC

description: This is the collection associated with list S38 SOLNSLMCTPS on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S38

SOLNSLMCTPS

<strong>SOLUTIONS Predicted Transformation Products by LMC</strong>

Original File XLSX (14/02/2019)

SOLNSLMCTPS InChIKeys (14/02/2019)

Predicted Transformation Products calculated by LMC during the SOLUTIONS project, interactive table available here.
DOI: 10.14469/hpc/5572
title: (1RS,2RS)-1-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-indene

description: FAIR data for (1RS,2RS)-1-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-indene
DOI: 10.17632/d8jp52d4gd.1
title: Data for: Effects of processing and storage conditions on volatile composition and odor characteristics of blackcurrant (Ribes nigrum) juices

description: Data from HS-SPME-GC-MS analysis
DOI: 10.5281/zenodo.2653567
title: S39 | KEMIWWSUS | Wastewater Suspect List based on Swedish Product Data

description: This is the collection associated with list S39 KEMIWWSUS on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S39

KEMIWWSUS

<strong>Wastewater Suspect List based on Swedish Product Data</strong>

Wastewater Suspect List Original File with Mapped DTXSIDs (12/02/2019)

KEMIWWSUS InChIKeys (12/02/2019)

A prioritized list of 1,123 substances relevant for wastewater based on Swedish product registry data, including scores. Provided by Stellan Fischer, KEMI.
DOI: 10.5286/isis.e.rb1830641
title: Chinese Detector Tests
DOI: 10.5286/isis.e.rb1670547-2
title: mSR study of charge carrier motion in thermally reduced graphene oxide
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n.1
title: C22H17ClN2O4
title: InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (100 MHz, CDCl3, ppm) δ = 52.2 (CH3), 52.4 (CH3), 117.5 (CHAr), 124.6 (2C, CHAr),129.0 (2C, CHAr), 129.5 (2C, CHAr), 129.6 (Cquart.), 130.7 (Cquart.), 130.7 (2C, CHAr), 130.9 (CHAr), 131.4 (CHAr), 137.6 (Cquart.), 142.5 (Cquart.), 144.2 (Cquart.), 149.3 (Cquart.), 150.9 (Cquart.), 166.3 (Cquart., COOCH3), 166.9 (Cquart., COOCH3).The signals at 127.2 (CH), 130.2 (CH) are impurities and not part of the product spectrum.
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.97 (s, 3H, CH3), 3.99 (s, 3H, CH3), 7.46–7.47 (m, 2H, CHAr), 7.55–7.57 (m, 2H, CHAr), 7.66 (d, J = 8.0, 1H, CHAr), 7.73–7.75 (m, 2H, CHAr), 8.12–8.14 (m, 2H, CHAr), 8.23 (dd, J = 8.1 Hz, J = 1.7 Hz, 1H, CHAr), 8.43 (s, 1H, CHAr).
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n/ir
title: IR (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2952, 1716, 1603, 1482, 1431, 1276, 1187, 1101, 1026, 1007, 914, 875, 833, 778, 756, 699, 596, 541, 492, 433, 389 cm–1.
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 409 (100) [M+H]+, 393 (15) [M−O]+, 377 (15) [M−HOCH3]+.
DOI: 10.14469/hpc/5573
title: 5-bromo-1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene

description: FAIR data for 5-bromo-1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene
DOI: 10.14469/hpc/5574
title: 4-Iodo-7-methoxy-1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene

description: FAIR data for 4-Iodo-7-methoxy-1-(4-methoxyphenyl)-1-methyl-2,3-dihydro-1H-indene
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n.1
title: C22H17FN2O4
title: InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+

description: This dataset contains experimental data from a sample (InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
      
      Others
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/13cnmr
title: 13C NMR (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for 13C NMR
      
      13C NMR (101 MHz, CDCl3, ppm) δ = 52.4 (CH3), 52.6 (CH3), 116.4 (2C, d, J = 22.9 Hz, CHAr), 117.7 (CHAr), 125.6 (2C, d, J = 9.1 Hz, CHAr), 129.2 (2C, CHAr), 129.7 (Cquart.), 130.8 (Cquart.), 130.9 (2C, CHAr), 131.1 (CHAr), 131.4 (CHAr), 142.8 (Cquart.), 144.2 (Cquart.), 149.5 (Cquart.), 149.4 (d, J = 3.0 Hz, Cquart.), 164.8 (d, J = 253.4 Hz, Cquart.), 166.5 (COOCH3, Cquart.), 167.1 (COOCH3, Cquart.).
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/1hnmr
title: 1H NMR (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for 1H NMR
      
      1H NMR (400 MHz, CDCl3, ppm) δ = 3.97 (s, 3H, CH3), 3.99 (s, 3H, CH3), 7.15–7.19 (m, 2H, CHAr), 7.56–7.58 (m, 2H, CHAr), 7.67 (d, J = 7.9 Hz, 1H, CHAr), 7.80–7.83 (m, 2H, CHAr), 8.12–8.14 (m, 2H, CHAr), 8.23 (d, J = 7.8 Hz, 1H, CHAr), 8.43 (s, 1H, CHAr).
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/mass
title: Mass (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      MS (FAB, Matrix: 3-NBA), m/z (%): 393 (100) [M+H]+.
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/mass.1
title: Mass (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      HRMS (C22H18FN2O4): Calc.: 393.1245; Found: 393.1246.
DOI: 10.14272/noedfiuinndgsy-ocozrvbesa-n/mass.1
title: Mass (, InChI=1S/C22H17ClN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for Mass
      
      HRMS (C22H1835ClN2O4): Calc.: 409.0950; Found: 409.0951.
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/ir
title: IR (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for IR
      
      IR (ATR, ṽ) = 2954, 1716, 1594, 1500, 1432, 1277, 1228, 1187, 1144, 1102, 1025, 1007, 987, 914, 874, 839, 785, 757, 741, 700, 598, 534, 499, 462, 413, 387 cm–1.
DOI: 10.14272/asjieafmtigflr-ocozrvbesa-n/others
title: Others (, InChI=1S/C22H17FN2O4/c1-28-21(26)15-5-3-14(4-6-15)19-12-7-16(22(27)29-2)13-20(19)25-24-18-10-8-17(23)9-11-18/h3-13H,1-2H3/b25-24+)

description: dataset for Others
      
      19F NMR (376 MHz, CDCl3, ppm) δ = -108.12
DOI: 10.14272/hexmllsekcmahu-oceacifdsa-n.1
title: C21H13F3N2O4
title: InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+

description: This dataset contains experimental data from a sample (InChI=1S/C21H13F3N2O4/c22-21(23,24)16-3-1-2-4-17(16)25-26-18-11-14(20(29)30)9-10-15(18)12-5-7-13(8-6-12)19(27)28/h1-11H,(H,27,28)(H,29,30)/b26-25+).
      The datasets from the following experiments are available:
      
      1H NMR
      
      13C NMR
      
      Mass
      
      Mass
      
      IR
      
      Others