cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2g4qhv
title: CCDC 2268657: Experimental Crystal Structure Determination

description: Related Article: Huijie Song|2023|CSD Communication|||
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.cc2g4qjw
title: CCDC 2268658: Experimental Crystal Structure Determination

description: Related Article: Huijie Song|2023|CSD Communication|||
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.cc2g4qkx
title: CCDC 2268659: Experimental Crystal Structure Determination

description: Related Article: Huijie Song|2023|CSD Communication|||
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.cc2j28jf
title: CCDC 2325884: Experimental Crystal Structure Determination

description: Related Article: Wolfgang Imhof, Biletzki, Tobias, Helmar Görls|2024|CSD Communication|||
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.cc2ghw51
title: CCDC 2279373: Experimental Crystal Structure Determination

description: Related Article: Pierre Mobian|2023|CSD Communication|||
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.cc2j2z4r
title: CCDC 2326554: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, J.D. Kennedy, R. Macias|2024|CSD Communication|||
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.cc2j56xv
title: CCDC 2328717: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold|2024|CSD Communication|||
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: 10.5281/zenodo.6507705
title: Reconstructed daily ground-level MDA8 O3 over 2005-2022 in China

description: This daily ground-level MDA8 O3 dataset covers a long time period (2005-2022) with 0.1°×0.1° gap-free grids. Here we upload the monthly and annual mean datasets.
DOI: 10.5281/zenodo.7766129
title: Reconstructed daily ground-level MDA8 O3 over 2005-2022 in China

description: This daily ground-level MDA8 O3 dataset covers a long time period (2005-2022) with 0.1°×0.1° gap-free grids. Here we upload the monthly and annual mean datasets.
DOI: 10.6084/m9.figshare.25148660
title: Complementary human gene interaction maps from radiation hybrids and CRISPRi

description: The only comprehensive genetic interaction map of the human genome was constructed using increased gene copy number in radiation hybrid (RH) cells. More recently, interactions restricted to essential genes were identified using loss-of-function alleles made by CRISPRi technology. I compared the two maps to understand their similarities and differences. Both maps overlapped significantly with a database of protein-protein interactions. However, interactions in the RH and CRISPRi datasets had no significant overlap, even though the participating genes overlapped significantly. In addition, the RH map showed highly significant similarity with an interaction map constructed from genome-wide association studies (GWASs), while the CRISPRi map did not. This study reveals that gain- and loss-of-function alleles highlight different aspects of the genetic interaction landscape.
DOI: 10.6084/m9.figshare.23597043
title: Supplementary data file (appendix A2)

description: Geochronology data on titanite, zircon and apatite from sample SW-1. The file also includes whole rock geochemistry data. Quality control reference results are included in the file.
DOI: 10.6084/m9.figshare.23597043.v2
title: Supplementary data file (appendix A2)

description: Geochronology data on titanite, zircon and apatite from sample SW-1. The file also includes whole rock geochemistry data. Quality control reference results are included in the file.
DOI: 10.7481/1855248
title: WaterTAP3 Model Results for NAWI's Baseline Analyses

description: Description: This folder contains the results for the WaterTAP3 model that was used for the eight NAWI (National Alliance for Water Innovation) baseline studies published in the Environmental Science and Technology special issue: Technology Baselines and Innovation Priorities for Water Treatment and Supply. The data structure and content are described in a README.txt file. For more details on how to use the data and interpret the results please refer to the model documentation and GitHub site linked in the submission.
DOI: 10.5439/1885049
title: nimfr7nchlangley.c1

description: nimfr7nchlangley.c1
DOI: 10.5439/1885050
title: nimfr7nchlangplot.c1

description: nimfr7nchlangplot.c1
DOI: 10.15121/2205632
title: Utah FORGE: Sanvean Technologies Drilling Data from Well 16B(78)-32

description: Included here is Sanvean Technologies bit sensor data amalgamated with data from National Oilwell Varco's (NOV) BlackBox tool for Reed Hycalog bits used during drilling of Well 16B(78)-32. The dataset contains information collected at the bit while drilling including rate of penetration (ROP), top drive torque, and bit box temperature. The data was recorded at the bit box and top sub of the motor. RPM was measured by onboard gyro recording continuously in each sensor, and shock levels were also recorded on X, Y and Z axis. This data was merged with EDR in time format and saved in file sets (the zipped files) then output into CSV files. Please note: fields in the CSV files, such as the date field, may need to be formatted to display properly. There is an additional zipped folder in each dataset that is password protected. Sanvean GameChanger Viewer software must be used to view this password protected data. Information on how to use and download this free software is also included here.
DOI: 10.18141/2217544
title: Extreme waves in present and future climates using physics-based synthetic tropical cyclones in the Gulf of Mexico.

description: Historically, extreme waves have been the most destructive force in the Gulf of Mexico, destroying and damaging thousands of offshore structures. The American Petroleum Institute has revised its design criteria for offshore platforms several times over the decades, as new data continues to become available, showing that data for our present climate is insufficient. This problem is exacerbated in a changing climate. By using synthetic physics-based tropical cyclones to force a third-generation wave model, we can generate adequate statistics for present and future climates. These simulations have been completed using Joule Supercomputer.
DOI: 10.5281/zenodo.10445957
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 1

description: LENS dataset 2024-01 Part 1

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10445958
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 1

description: LENS dataset 2024-01 Part 1

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612420
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 2

description: LENS dataset 2024-01 Part 2

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612421
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 2

description: LENS dataset 2024-01 Part 2

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612615
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 4

description: LENS dataset 2024-01 Part 4

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612616
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 4

description: LENS dataset 2024-01 Part 4

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612617
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 5

description: LENS dataset 2024-01 Part 5

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612618
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 5

description: LENS dataset 2024-01 Part 5

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612605
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 3

description: LENS dataset 2024-01 Part 3

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10612606
title: LENS: A LEO Satellite Network Measurement Dataset - 202401 - Part 3

description: LENS dataset 2024-01 Part 3

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.25582/data.2022-09.2612791/2283955
title: Data for EMSL Project 51834 from September 2022
DOI: 10.5281/zenodo.10608435
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 1

description: LENS dataset 2023-12 Part 1

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10608436
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 1

description: LENS dataset 2023-12 Part 1

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614216
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 2

description: LENS dataset 2023-12 Part 2

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614217
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 2

description: LENS dataset 2023-12 Part 2

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614331
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 3

description: LENS dataset 2023-12 Part 3

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614332
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 3

description: LENS dataset 2023-12 Part 3

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614388
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 4

description: LENS dataset 2023-12 Part 4

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10614389
title: LENS: A LEO Satellite Network Measurement Dataset - 202312 - Part 4

description: LENS dataset 2023-12 Part 4

Please see https://github.com/clarkzjw/LENS for the complete description of the dataset.
DOI: 10.5281/zenodo.10604539
title: GC-MS (nominal mass) tutorial dataset (for MS-DIAL5)

description: This dataset includes raw data (*.cdf) for the GC-MS analysis tutorial of MS-DIAL5,

as well as retention index data (Alakane-Dictionary.txt) for MS-DIAL5.

The *.cdf files in these data were obtained from http://prime.psc.riken.jp/archives/data/DropMet/014/ ,

and the paper for the data has been published as

Fukushima, A. et al. Metabolomic Characterization of Knockout Mutants in Arabidopsis: Development of a Metabolite Profiling Database for Knockout Mutants in Arabidopsis. Plant Physiology 165, 948–961 (2014).

The Alkane-Dictionary.txt was manually created from the Alkane_2.cdf file.
DOI: 10.5281/zenodo.10604540
title: GC-MS (nominal mass) tutorial dataset (for MS-DIAL5)

description: This dataset includes raw data (*.cdf) for the GC-MS analysis tutorial of MS-DIAL5,

as well as retention index data (Alakane-Dictionary.txt) for MS-DIAL5.

The *.cdf files in these data were obtained from http://prime.psc.riken.jp/archives/data/DropMet/014/ ,

and the paper for the data has been published as

Fukushima, A. et al. Metabolomic Characterization of Knockout Mutants in Arabidopsis: Development of a Metabolite Profiling Database for Knockout Mutants in Arabidopsis. Plant Physiology 165, 948–961 (2014).

The Alkane-Dictionary.txt was manually created from the Alkane_2.cdf file.
DOI: 10.5281/zenodo.10616946
title: LC-MS/MS (EAD) - deep structural lipid annotation tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with molecular spectrum and its accompanying tutorial. It contains:



A raw data file (*.wiff/ .wiff.scan/ .wiff2/ .timeseries.data) of lipid extraction from mouse eye using LC-DDA-MS/MS (EAD, 14eV)

Output files (*_20240126* and  AlignmentResult_2024_01_26_15*) generated by MS-DIAL analysis.


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the For_Molecular_Spectrum_Networking.mdproject file. Please note that it is necessary that the MS-DIAL analysis output files (*_20240126* and  AlignmentResult_2024_01_26_15*) are also located in the same folder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Bligh & Dyer lipid extraction and solid-phase purification from C57BL/6J mice


Experiment parameter:



A Nexera X2 UPLC system (Shimadzu) was used as the LC system.  Lipids were separated using an Imtakt UK-C18 MF column (50 mm × 2 mm:3 μm) (Imtakt). The MS detection of lipids was performed using a QTOF-MS (ZenoTOF 7600; SCIEX).
DOI: 10.5281/zenodo.10616947
title: LC-MS/MS (EAD) - deep structural lipid annotation tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with molecular spectrum and its accompanying tutorial. It contains:



A raw data file (*.wiff/ .wiff.scan/ .wiff2/ .timeseries.data) of lipid extraction from mouse eye using LC-DDA-MS/MS (EAD, 14eV)

Output files (*_20240126* and  AlignmentResult_2024_01_26_15*) generated by MS-DIAL analysis.


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the For_Molecular_Spectrum_Networking.mdproject file. Please note that it is necessary that the MS-DIAL analysis output files (*_20240126* and  AlignmentResult_2024_01_26_15*) are also located in the same folder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Bligh & Dyer lipid extraction and solid-phase purification from C57BL/6J mice


Experiment parameter:



A Nexera X2 UPLC system (Shimadzu) was used as the LC system.  Lipids were separated using an Imtakt UK-C18 MF column (50 mm × 2 mm:3 μm) (Imtakt). The MS detection of lipids was performed using a QTOF-MS (ZenoTOF 7600; SCIEX).
DOI: 10.5281/zenodo.10584639
title: Molecular spectrum networking tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with molecular spectrum and its accompanying tutorial. It contains:



Raw data files(*.abf) of hydrophilic profiling of wine

Output files (*_20240130* and  AlignmentResult_2024_01_30_09_*) generated by MS-DIAL analysis

A library file(*.msp) for metabolite annotation


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the For_Molecular_Spectrum_Networking.mdproject file. Please note that it is necessary that the MS-DIAL analysis output files (*_20240130* and  AlignmentResult_2024_01_30_09_*)  are also located in the same folder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.
DOI: 10.5281/zenodo.10584640
title: Molecular spectrum networking tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with molecular spectrum and its accompanying tutorial. It contains:



Raw data files(*.abf) of hydrophilic profiling of wine

Output files (*_20240130* and  AlignmentResult_2024_01_30_09_*) generated by MS-DIAL analysis

A library file(*.msp) for metabolite annotation


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the For_Molecular_Spectrum_Networking.mdproject file. Please note that it is necessary that the MS-DIAL analysis output files (*_20240130* and  AlignmentResult_2024_01_30_09_*)  are also located in the same folder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.
DOI: 10.5281/zenodo.10590080
title: LC-MS/MS (Hybrid MS-DDA/SWATH) tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with MS-DIAL 5 and its accompanying tutorial. It contains:



A library file (*.lbm2) which was converted the RT in the original database to solvent B% values in the LC gradient and then used the time at the B% value in the fast LC gradient (8.6 min) for the lipid RT.

A raw data file (*.wiff/ .wiff.scan/ .wiff2/ .timeseries.data) of lipid extraction from NIST Srm1950 human plasma using both LC-DDA-MS and LC-DIA-MS.


To reproduce the tutorial results:



Add the LBM2 file to the MS-DIAL folder. (NOTE: Exclude the original LBM2 format. The program accepts only one LBM/LBM2 file in the MS-DIAL folder.)

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Methyl-tert-butyl ether (MTBE) lipid extraction from NIST Srm1950 human plasma


Experiment parameter:



A Nexera X2 UPLC system (Shimadzu) was used as the LC system.  Lipids were separated using an Imtakt UK-C18 MF column (50 mm × 2 mm:3 μm) (Imtakt). The MS detection of lipids was performed using a QTOF-MS (ZenoTOF 7600; SCIEX).

See below for the details of "Hybrid MS" and dataset: K. Tokiyoshi et al. Anal Chem, 96, 991-996. 2024
DOI: 10.5281/zenodo.10590079
title: LC-MS/MS (Hybrid MS-DDA/SWATH) tutorial dataset (for MS-DIAL5)

description: This dataset is designed for use with MS-DIAL 5 and its accompanying tutorial. It contains:



A library file (*.lbm2) which was converted the RT in the original database to solvent B% values in the LC gradient and then used the time at the B% value in the fast LC gradient (8.6 min) for the lipid RT.

A raw data file (*.wiff/ .wiff.scan/ .wiff2/ .timeseries.data) of lipid extraction from NIST Srm1950 human plasma using both LC-DDA-MS and LC-DIA-MS.


To reproduce the tutorial results:



Add the LBM2 file to the MS-DIAL folder. (NOTE: Exclude the original LBM2 format. The program accepts only one LBM/LBM2 file in the MS-DIAL folder.)

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Methyl-tert-butyl ether (MTBE) lipid extraction from NIST Srm1950 human plasma


Experiment parameter:



A Nexera X2 UPLC system (Shimadzu) was used as the LC system.  Lipids were separated using an Imtakt UK-C18 MF column (50 mm × 2 mm:3 μm) (Imtakt). The MS detection of lipids was performed using a QTOF-MS (ZenoTOF 7600; SCIEX).

See below for the details of "Hybrid MS" and dataset: K. Tokiyoshi et al. Anal Chem, 96, 991-996. 2024
DOI: 10.5281/zenodo.10597055
title: CE-MS/MS tutorial dataset (for MS-DIAL5)

description: This dataset is used for the tutorial of ce-ms/ms data analysis in MS-DIAL5. It contains:



A raw datafile (*.raw) of hydrophilic metabolite extraction from mouse macrophage cells aquired using Q Exactive Plus (Thermo Fisher Scientific Inc.)  with vDIA (variable Data-indipendent MS/MS aquisition). Capillary electrophoresis was performed using a CE System 7100(Agilent Technologies Inc.), and an Agilent 1260 isocratic HPLC pump was used to create the sheath flow.

Ouput files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same folder.

Txt library(*.txt) containing internal standard information and MS/MS spectral library(MSMS-Public_all-neg-VS18.msp) for metabolite annotation are located  in library folder.


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the 2024_01_26_18_09_19.mdprject file . Please note that it is necessary that the MS-DIAL analysis output files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same foleder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Hydrophilic metabolites were extracted from RAW264.7 cells according to previously described protocol.(Human metabolome Technologies Inc. Patent JP WO2014045932 A1)
DOI: 10.5281/zenodo.10597056
title: CE-MS/MS tutorial dataset (for MS-DIAL5)

description: This dataset is used for the tutorial of ce-ms/ms data analysis in MS-DIAL5. It contains:



A raw datafile (*.raw) of hydrophilic metabolite extraction from mouse macrophage cells aquired using Q Exactive Plus (Thermo Fisher Scientific Inc.)  with vDIA (variable Data-indipendent MS/MS aquisition). Capillary electrophoresis was performed using a CE System 7100(Agilent Technologies Inc.), and an Agilent 1260 isocratic HPLC pump was used to create the sheath flow.

Ouput files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same folder.

Txt library(*.txt) containing internal standard information and MS/MS spectral library(MSMS-Public_all-neg-VS18.msp) for metabolite annotation are located  in library folder.


To reproduce the tutorial results:



Load the project in MS-DIAL: Open the 2024_01_26_18_09_19.mdprject file . Please note that it is necessary that the MS-DIAL analysis output files (20230208_* and AlignmentResult_20240126_18_*) are also located in the same foleder.

Follow the tutorial instructions: Proceed through the tutorial steps to analyze the data and achieve the same results.


Sample information:



Hydrophilic metabolites were extracted from RAW264.7 cells according to previously described protocol.(Human metabolome Technologies Inc. Patent JP WO2014045932 A1)