Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
377
datasets available to search
ShareScore release 0.7.1
Dataset results
377 results for “Mass spectrometry”
Raw data for the submitted manuscript entitled "Novel strategies for the determination of plastic additives derived from agricultural plastics in soil using ultrahigh-performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS)"
Open the record for dataset details and reuse information.
Dataset for Operational considerations for approximating molecular assembly by Fourier transform mass spectrometry
<p>Dataset to accompany paper in Frontiers in Astronomy and Space Sciences entitled, "Operational considerations for approximating molecular assembly by Fourier transform mass spectrometry." doi: 10.3389/fspas.2024.1485483</p>
Dataset for article "Measurement report: Molecular characteristics of cloud water in southern China and insights into aqueous-phase processes from Fourier Transform Ion Cyclotron Resonance Mass Spectrometry"
<p>This dataset is the result of molecular composition of cloud water collected in southern China obtained by ESI FT-ICR MS. This dataset is for the article "Measurement report: Molecular characteristics of cloud water in southern China and insights into aqueous-phase processes from Fourier Transform Ion Cyclotron Resonance Mass Spectrometry" published in Atmospheric Chemistry and Physics by Sun et al. (2021).</p>
Validation data Set: Development and validation of a quantitative method for 15 antiviral drugs in poultry muscle using liquid chromatography coupled to tandem mass spectrometry
<p>Validation dataset for paper published in the Journal of Chromatography A.</p> <p> </p> <p>Clément Douillet, Mary Moloney, Melissa Di Rocco, Christopher Elliott, Martin Danaher,<br> Development and validation of a quantitative method for 15 antiviral drugs in poultry muscle using liquid chromatography coupled to tandem mass spectrometry, Journal of Chromatography A, Volume 1665, 2022, 462793, ISSN 0021-9673,</p> <p><br> Abstract:</p> <p>The objective of this work was to develop a quantitative multi-residue method for analysing antiviral drug residues and their metabolites in poultry meat samples. Antiviral drugs are not licensed for the treatment of influenza in food producing animals. However, there have been some reports indicating their illegal use in poultry. In this study, a method was developed for the analysis of 15 antiviral drug residues in poultry muscle (chicken, duck, quail and turkey) using liquid chromatography coupled to tandem mass spectrometry. This included 13 drugs against influenza and associated metabolites, but also two drugs employed for the treatment of herpes (acyclovir and ganciclovir). The method required the development of a novel chromatographic separation using a hydrophilic interaction chromatographic (HILIC) BEH amide column, which was necessary to retain the highly polar compounds. The analytes were detected using a triple quadrupole mass spectrometer operating in positive electrospray ionization mode. A range of different sample preparation protocols suitable for polar compounds were evaluated. The most effective procedure was based on a simple acetonitrile-based protein precipitation step followed by a further dilution in a methanol/water solution. The confirmatory method was validated according to the EU 2021/808 guidelines on different species including chicken, duck, turkey and quail. The validation was performed using various calibration curves ranging from 0.1 µg kg−1to 200 µg kg−1, according to the analyte. Depending on the analyte sensitivity, decision limits achieved ranged from 0.12 µg kg−1 for arbidol to 34.7 µg kg−1 for ribavirin. Overall, the reproducibility precision values ranged from 2.8% to 22.7% and the recoveries from 84% to 127%. The method was applied to 120 commercial poultry samples from the Irish market, which were all found to be residue-free.<br> Keywords: Antiviral drug residues; Influenza; HILIC; LC-MS/MS; Poultry muscle</p>
Lipidomics and metabolomics datasets for "Adverse effects of arsenic uptake in rice metabolome and lipidome revealed by untargeted liquid chromatography coupled to mass spectrometry (LC-MS) and regions of interest multivariate curve resolution"
<p><strong>Files description</strong></p> <p>Raw files for lipidomics and metabolics studies on the impact of arsenic exposure on rice growth.</p> <p>File details on the worksheets lipids_files.xlsx and metabolomics_files.xlsx</p> <p>Files have been organized as follows:</p> <p><strong>Lipidomics</strong></p> <blockquote> <p>1) Control samples: lip_controls.rar<br> 2) Watering low As exposure: lip_water_1.rar<br> 3) Watering high As exposure: lip_water_1000.rar<br> 4) Soil low As exposure: lip_soil_5.rar<br> 5) Soil high As exposure: lip_soil_50.rar<br> 6) QC samples: lip_qcs.rar</p> </blockquote> <p><strong>Metabolomics (positive ionization mode)</strong></p> <blockquote> <p>1) Control samples: met_pos_controls.rar<br> 2) Watering low As exposure: met_pos_water_1.rar<br> 3) Watering high As exposure: met_pos_water_1000.rar<br> 4) Soil low As exposure: met_pos_soil_5.rar<br> 5) Soil high As exposure: met_pos_soil_50.rar<br> 6) QC samples: met_pos_qcs.rar</p> </blockquote> <p><strong>Metabolomics (negative ionization mode)</strong></p> <blockquote> <p>1) Control samples: met_neg_controls.rar<br> 2) Watering low As exposure: met_neg_water_1.rar<br> 3) Watering high As exposure: met_neg_water_1000.rar<br> 4) Soil low As exposure: met_neg_soil_5.rar<br> 5) Soil high As exposure: met_neg_soil_50.rar<br> 6) QC samples: met_neg_qcs.rar<br> </p> </blockquote> <p> </p> <p><strong>Experimental details</strong></p> <blockquote> <p><strong>Arsenic Exposure</strong></p> <p>Arsenic was supplied through two main routes: watering with contaminated water or soil containing arsenic. In addition, this new study includes metabolomic as well as lipidomic analysis, in order to have a more global overview of arsenic exposure.</p> <p>For the watering treatment, during the first 11 days, rice was irrigated with Milli-Q water. From that day until harvesting, plants were watered with 1 and 1000 μM of As (V) for the two concentration levels of exposure, and with Milli-Q water for control samples. The lowest concentration was established at 1 μM as it is the limit of the acceptable arsenic concentration in water by European legislation. The upper concentration was set at 1000 μM, a threshold established to ensure that the experiment was performed under sub-lethal arsenic concentration for the plant, based on previous studies.</p> <p>For the soil treatment, two containers were prepared with 1 kg of soil two days before planting. Soil from the container was exposed to two arsenic concentration levels (5 and 50 mg L<sup>-1</sup>). Once sowing, rice was irrigated the whole growth period with a solution containing 0.001 μM of As (V). The lowest arsenic limit in this treatment was set at 5 mg L<sup>-1</sup> as a maximum value of common arsenic leaches without toxic characteristics, although background soil content of arsenic varies between one and 40 ppm according to the US food and drug administration (FDA) report. The highest arsenic limit was established to 50 mg L<sup>-1</sup>, as a considerably high arsenic content in the soil, slightly above the maximum frequently encountered levels.</p> <p><strong>Lipidomic Analysis</strong></p> <p>The lipidomic analysis was performed using a Waters Acquity UPLC system (Waters Corporation, MA, USA), connected to a Waters LCT Premier orthogonal accelerated time of flight mass spectrometer (Waters), operated in both positive and negative electrospray (ESI) ionization modes. Full scan spectra were acquired from 50 to 1500 Da.</p> <p>The chromatographic column employed was a Kinetex C8 (100 x 2.1 mm, 1.7 μm) (Phenomenex) under the following conditions (already used in [47]): temperature at 30˚C, injection volume at 10 μL, and flow rate at 0.3 mL min<sup>-1</sup>. Mobile phases selected were (A) MeOH 1mM ammonium formate, and (B) H<sub>2</sub>O 2mM ammonium formate, both at 0.2% formic acid. The gradient started at 80% A, increased to 90% A in 3 min, from 3 to 6 min remained at 90% A, changed to 99 % A until minute 15, remained constant 1 min, and returned to initial conditions until minute 20.</p> <p><strong>Metabolomic analysis</strong></p> <p>The metabolomic analysis was performed using a Waters Acquity UPLC system connected to a Q-Exactive (Thermo Fisher Scientific, Hemel Hempstead, UK) equipped with a quadrupole-Orbitrap mass analyzer. Electrospray (ESI) was used as an ionization source in both positive and negative ion modes. Full scan mass range was set from <em>m/z</em> 90 to 1000, and all ion fragmentation (AIF) was performed with normalized collision energy (NCE) of 35 eV.</p> <p>The column employed was an HILIC TSK gel amide-80 column (250 x 2.0 mm i.d., 5 μm) provided by Tosoh Bioscience (Tokyo, Japan), under the following experimental conditions (already employed in [45]): flow rate at 0.15 mL min<sup>-1</sup>, at room temperature, and 5 μL injection volume. Mobile phases were (A) AcN, and (B) 5 mM ammonium acetate, adjusted at pH 5.5 with acetic acid. The gradient employed was: starting conditions at 25% B, then increased until 30% B in 8 min; a 60% B was reached at 10 min, held for 2 min more and then back to 25% B until minute 14 min; lastly, a re-equilibration step was added and from 14 to 20 min at 25% B.</p> </blockquote> <p> </p> <p><strong>Funding:</strong> This research was funded by the Spanish Ministry of Science and Innovation (MCI, Grant CTQ2017-82598-P) and Severo Ochoa Project CEX2018-000794-S (funded by MCIN/AEI/ 10.13039/501100011033), and supported from the Catalan Agency for Management of University and Research Grants (AGAUR, Grant 2017SGR753). MPC was funded by a predoctoral FPU 16/02640 scholarship from the Spanish Ministry of Education and Vocational Training (MEFP). </p> <p> </p>
Utilizing Skyline to analyze lipidomics data containing liquid chromatography, ion mobility spectrometry and mass spectrometry dimensions
<p>Lipidomics studies suffer from analytical and annotation challenges due to the great structural similarity of many of the lipid species. To improve lipid characterization and annotation capabilities beyond those afforded by traditional mass spectrometry (MS)-based methods, multidimensional separation methods such as those integrating liquid chromatography, ion mobility spectrometry, collision induced dissociation and MS (LC-IMS-CID-MS) may be employed. While LC-IMS-CID-MS and other multidimensional methods offer valuable hydrophobicity, structural and mass information, the files are also complex and difficult to assess. Thus, the development of software tools to rapidly process and facilitate confident lipid annotations is essential. In this Protocol Extension, we utilize the freely available, vendor-neutral, and open-source software Skyline to process and annotate the multidimensional lipidomic data. While Skyline was established for targeted processing of LC-MS-based proteomics data, it has since been extended such that it can be used to analyze small molecule data as well as data containing the IMS dimension. This protocol utilizes Skylines’ recently expanded capabilities, including small molecule spectral libraries, indexed retention time (iRT), and ion mobility filtering, and provides a step-by-step description for importing data, predicting retention times, validating lipid annotations, exporting results, and editing our manually validated 500+ lipid library. While the time required to complete the steps outlined here varies based on multiple factors such as dataset size and familiarity with Skyline, this protocol takes approximately 5.5 hours to complete when annotations are rigorously verified for maximum confidence.</p>
Data accompanying empirical Bayes functional models for hydrogen deuterium exchange mass spectrometry
<p>Data accompanying empirical Bayes functional models for hydrogen deuterium exchange mass spectrometry</p>
Information of indentified metabolites in metabolomic analysis and summary of the major mass-spectrometry-based studies performed on the syphilis patients or neurosyphilis patients to date
<p>Supplementary Table S1. Information of indentified metabolites in metabolomic analysis. <br> Supplementary Table S2. Summary of the major mass-spectrometry-based studies performed on the syphilis patients or neurosyphilis patients to date. Table includes details about the numbers of sample, the analysis method, and the type of mass spectrometer used and biomarkers identified in previous study.eng</p>
Proteomic Profiling for Identification of Animal Skin Species in Ancient Egyptian Archaeological Leather using Liquid Chromatography Coupled with Tandem Mass Spectrometry (Nano LC-MS/MS)
<p><strong>Proteomic Profiling for Identification of Animal Skin Species in Ancient Egyptian Archaeological Leather using Liquid Chromatography Coupled with Tandem Mass Spectrometry (Nano LC-MS/MS)</strong></p>
Determining sugar and molasses origin by non-exchangeable hydrogen stable isotope of ethanol and carbon isotope ratio mass spectrometry
<p>This study explores the differentiation of sugar and molasses produced from sugar beet and cane, which are susceptible to fraudulent labeling due to differing production costs. The research aimed to authenticate these products by botanical origin using novel analytical techniques. Utilizing ethanol isotopic measurement–isotope ratio mass spectrometry (IRMS) for non-exchangeable hydrogen stable isotopes alongside carbon stable isotopes analysis through elemental analyzer–IRMS, the study accurately identified the origin of various sugar and molasses samples, pinpointed mislabeled goods, and determined the source of products with previously unknown provenance. These methods were also effective in revealing sugar and molasses adulteration and quantifying the extent of such fraud. The combined isotope analyses demonstrated their potential as robust tools for combating misrepresentation and adulteration in the sugar industry.</p>
RAW SILAC mass spectrometry data of Chemical and topological design of multi-capped mRNA and capped circular RNA
<p>Here is the RAW SILAC mass spectrometry data included in "<strong>Chemical and topological design of multi-capped mRNA and capped circular RNA</strong>" from Chen et al. Please find the "README.txt" file for more details. </p>
Dataset: Infrared Spectroscopy and Quadrupole Mass Spectrometry during Temperature Programmed Desorption of Mixed Hyper-volatile (CO, N2, Ar) and Amorphous Ices (H2O, CO2)
<p>IR spectra of H2O:CO and CO2:CO ices mixed at 2 concentrations (5:1 and 15:1) and grown to 7 thicknesses (50 to 3000 ML). Spectra are also included for a smaller set of H2O:N2, H2O:Ar, CO2:N2, and CO2:Ar ices. </p> <p>The files are .txt files, where the first column is wavenumber (cm-1) and the second is IR absorbance.</p> <p>QMS data taken during TPD of H2O:CO and CO2:CO ices mixed at 2 concentrations (5:1 and 15:1) and grown to 7 thicknesses (50 to 3000 ML). Data are also included for a smaller set of H2O:N2, H2O:Ar, CO2:N2, and CO2:Ar ices.</p> <p>Constructing TPD curves require 2 files for each ice, a .asc file and a .xls file. The .asc files contain the relative time (s) and ion count for many relevant m/z. The .xls files contain time (s) and temperature (K). Time from each file can be interpolated to produce ion count as a function of temperature.</p>
Data for Theoretical assessment of indistinguishable peptides in mass spectrometry-based proteomics
<p>This dataset provides comprehensive spectral libraries for the theoretical assessment of indistinguishable peptides in mass spectrometry-based proteomics. The data were generated through various experimental conditions. Each file contains the peptide fragmentation patterns and retention times predicted with Prosit at different normalized collision energies (NCE) and charge states.</p>
Organic aerosol source apportionment in Zurich using extractive electrospray ionization time-of-flight mass spectrometry (EESI-TOF): Part I, biogenic influences and day/night chemistry in summer
<p>Ambient measurement campaign took place during summer 2016 in Zurich. The sources of organic aerosol were disclosed. The novel extractive electrospray ionization time-of-flight mass spectrometer (EESI-TOF) could provide direct chemical evidence linking ambient SOA to its precursor emissions including a strong influence of biogenic emissions. Additionally provided some insight into the day/night reaction environment and high-detailed chemical composition.</p>
Data-driven fingerprint nanomechanical mass spectrometry
Open the record for dataset details and reuse information.
Data and code for "Large volume injection and assessment of reference standards for n-alkane δD and δ13C analysis via gas chromatography isotope ratio mass spectrometry"
<p>This file includes data and code related ot the publication, "<span>Large volume injection and assessment of reference standards for <em>n</em>-alkane δD and δ<sup>13</sup>C analysis via gas chromatography isotope ratio mass spectrometry" in Rapid Communications in Mass Spectrometry (in review). Included are datasets of <em>n</em>-alkane δD and δ<sup>13</sup>C measurements with a recently developed large-volume injeciton method. Measuremtns of reference standards and lake sediment samples from Eifel maar lakes of Germany are included. Additionally, code to implement the correction schemes and reporduce the figures and analysis described in the paper are included. </span></p>
A multi-species benchmark for training and validating large scale mass spectrometry proteomics machine learning models
<p>This is a de novo sequencing benchmark dataset derived from nine<br>publicly available mass spectrometry datasets. There are two versions<br>of the benchmark: main and balanced. The balanced version randomly<br>eliminates some spectra associated with some species in order to<br>create a smaller, more evenly balanced dataset. Also provided are two<br>zip files containing the raw data as well as intermediate results.<br>Details about how the benchmark was created are provided in an<br><a href="../records/13653420">associated zenodo release</a>, which contains the source code as well as a<br>manuscript describing the benchmark.</p> <p>This release fixes a bug that incorrectly detected shared peptides <br>between different species. It also includes the annotated spectra in <br>mzSpecLib format.</p> <p> </p>
Dataset used in "Deamidation analysis of Therapeutic Drugs using Matrix-assisted Laser Desorption Ionization Mass Spectrometry and A Novel Algorithm QuanDA"
<p><span>Overview</span></p> <p><span>Theoretical MALDI spectra of peptides, both before and after deamidation, are crucial for the analysis of real samples. QuanDA is a method utilizing non-negative least squares to calculate the percentage of deamidation during the aging process of standard peptides and therapeutic drugs.</span></p> <p><span>Dataset Description</span></p> <p><span>The `data` directory contains example datasets specifically designed for analyzing peptide deamidation:</span></p> <p><span>D.txt: Simulated spectra of the pure synthetic peptide Pep-D.</span></p> <p><span>N.txt: Simulated spectra of the pure synthetic peptide Pep-N.</span></p> <p><span>Asn2Asp18: Contains 10 measurements from a sample comprising 10% Pep-N and 90% Pep-D.</span></p> <p><span>Asn18Asp2: Comprises 10 measurements from a sample with 90% Pep-N and 10% Pep-D.</span></p> <p><span>Peptide Sequences: Pep-N: YTHQGLSSPVTKSFNRGE; Pep-D: YTHQGLSSPVTKSFDRGE</span></p> <p><span>These synthetic peptides are utilized to investigate deamidation behavior.</span></p> <p><span>Somatostatin Dataset: Contains data from actual samples analyzed over 0-13 days under physiological conditions (pH 7.4, 37°C) and storage conditions (pH 4, 4°C). This dataset includes theoretical values before and after deamidation.</span></p>
Exploring the Chemical Space of Glycosylation in Noncovalent Protein Complexes: an Expedition along Different Structural Levels of Human Chorionic Gonadotropin Employing Mass Spectrometry
<p><strong>Supplementary files for "Exploring the Chemical Space of Glycosylation in Noncovalent Protein Complexes: an Expedition along Different Structural Levels of Human Chorionic Gonadotropin Employing Mass Spectrometry"</strong></p> <p><strong>Introduction</strong></p> <p>This data repository contains all previously unpublished raw data files for the manuscript “Exploring the Chemical Space of Glycosylation in Noncovalent Protein Complexes: an Expedition along Different Structural Levels of Human Chorionic Gonadotropin Employing Mass Spectrometry” by Maximilian Lebede<sup>||</sup>, Fiammetta Di Marco<sup>||</sup>, Wolfgang Esser-Skala, René Hennig, Therese Wohlschlager, Christian G. Huber.</p> <p><strong>Files</strong></p> <p>This repository contains 9 files:</p> <ul> <li><strong>Dimer Raw Files.zip</strong> folder containing 4 files of native-MS data (*.raw, Thermo RAW file format) of two batches of the drug product Ovitrelle® at native dimer level. </li> <li><strong>H11M9 Ovitrelle BA056714 Glycopeptide R1 230920_07.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>H11M9 Ovitrelle BA056714 Glycopeptide R2 230920_08.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>H11M9 Ovitrelle BA056714 Glycopeptide R3 230920_09.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>H11M9 Ovitrelle BA059433 Glycopeptide R1 240920_15.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>H11M9 Ovitrelle BA059433 Glycopeptide R2 240920_16.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>H11M9 Ovitrelle BA059433 Glycopeptide R3 240920_17.zip</strong> folder containing 1 file of HPLC-MS/MS glycopeptide data (*.raw, Thermo RAW file format) of one batch of the drug product Ovitrelle®.</li> <li><strong>MoFi Settings.zip</strong> folder containing 12 files of MoFi settings (*.xml) to annotate deconvoluted spectra of hCG subunits and dimer of two Ovitrelle® batches, untreated and after desialylation. A typical MoFi setting file is build from protein sequence (*.FASTA), monosaccharide and frequent modification atomic composition (*.csv), glycan or glycoform library (*.csv) and deconvoluted spectrum in centroid (*.csv). Files are named as following: Settings_Ovitrelle_Batch number (BA056714 or BA059433)_Structural level (Alpha, Beta or Dimer)_Enzymatic treatement (Untreated or Sialidase).</li> <li><strong>Subunit Raw Files.zip</strong> folder containing 8 files of HPLC-MS data (*.raw, Thermo RAW file format) of two batches of the drug product Ovitrelle® at intact subunit level. </li> </ul> <p>Raw files are named as following: Instrument, Drug product (Ovitrelle), Batch number (BA056714 or BA059433), Structural level (Dimer, Subunits or Glycopeptides), Enzymatic treatment (untreated, Sialidase, PNGase F or PNGase F + Sialidase) and date. Glycopeptide data includes 3 replicates (R1-3).</p> <p><strong>License</strong></p> <p>This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit <a href="http://creativecommons.org/licenses/by/4.0/">http://creativecommons.org/licenses/by/4.0/</a> .</p> <p> </p>
Mass spectrometry of natively decorated doublet microtubule from Tetrahymena thermophila WT and mutants
<p>Cilia are thin microtubule-based protrusions of eukaryotic cells. The swimming of ciliated protists and sperm cells is propelled by the beating of cilia. Cilia propagate the flow of mucus in the trachea and protect the human body from viral infections. The main force generators of ciliary beating are the outer dynein arms (ODAs) which attach to the doublet microtubules. The bending of cilia is driven by the ODAs' conformational changes caused by ATP hydrolysis. Here, we report the native ODA complex structure attaching to the doublet microtubule by cryo-electron microscopy and mass spectrometry. The structure reveals how the ODA complex is attached to the doublet microtubule via the docking complex in its native state. Combined with coarse-grained molecular dynamics simulations, we present a model of how the attachment of the ODA to the doublet microtubule induces remodeling and activation of the ODA complex.</p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.