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50 results for “Mass spectra”
CE-MS data for Autonomous CE Mass-Spectra Examination (ACME) for the Ocean Worlds Life Surveyor (OWLS)
<p>These folders contain the original data used to develop the ACME software [1].</p> <p>The Golden and Silver dataset come from simulations. They underrepresent the complexity in the CE-MS observations but provide additional data with known peak locations and peak properties. For more information see [1]</p> <p>The Dev-, Train-, and Test-set contain CE-MS [2] observations of Mix25 (a standard set of 25 organic compounds relevant to astrobiology) and labels for peak locations from subject matter experts. </p> <p>The ACME software is available at: <br> https://github.com/JPLMLIA/OWLS-Autonomy </p> <p> </p> <p>When using the data please cite this dataset [3] and the two papers below. </p> <p>For further questions please reach out to:<br> Steffen Mauceri, Steffen.Mauceri@jpl.nasa.gov</p> <p> </p> <p>References:<br> [1] Mauceri, S., Lee, J., Wronkiewicz, M., et.al. (2022). Autonomous CE Mass-Spectra Examination (ACME) for the Ocean Worlds Life Surveyor (OWLS). (submitted) Earth and Space Science</p> <p>[2] Mora et al., F.(2021). Detection of biosignatures by capillary electrophoresis and mass spectrometry in the presence of salts relevant to missions to ocean worlds (submitted). Astrobiology.</p> <p>[3] 10.5281/zenodo.5849873</p> <p><br> © 2022. California Institute of Technology. Government sponsorship acknowledged</p>
MALDI-TOF-MS reference spectra and sequence data for domesticated equids (horse and donkey) collagen for Zooarchaeology by Mass Spectrometry (ZooMS)
<p>MALDI-TOF-MS spectra of extracted collagen from modern reference and archaeological bone samples to develop markers for Zooarchaeology by Mass Spectrometry (ZooMS) to distinguish between Equus species. For each sample digestions were done in both trypsin and chymotrypsin separately. Information about the species of the samples can be found in 'sample metadata.csv' file. Information on the extraction and digestion protocol can be found in the associated manuscript. The sequence data contains alignments of the proteins COL1A1 and COL1A2 for available Equus collagen protein sequences. More information on these files can be found in the corresponding manuscript to this dataset.<br> </p>
Amoxicillin degradation pathways and mass spectra raw data (using LC-MS orbitrap)
<p>The link provides five documents namely:</p> <p>File No.1 (Proposed Chemical Structures-tabulated)</p> <p>File No.2 (MS and MS2 images) support for File no.1</p> <p>File No.3 Transformation Products Pathway</p> <p>File No.4 Explanation + Justification of proposed chemical structures</p> <p>Raw Data obtained from compound discoverer</p>
MALDI-TOF-MS spectra of archaeological bone fragments from Bandicoot Bay, Barrow Island (Australia) for ZooMS (Zooarchaeology by Mass Spectrometry)
<p>MALDI-TOF-MS spectra for archaeological bone fragments from Bandicoot Bay, Barrow Island, Western Australia. All spectra are uploaded in .mzml format. </p>
Table C.2: Mass spectra of confirmed substances uploaded to MassBank Europe (https://massbank.eu/MassBank)
<p>Table C.2 is part of the supporting information of the scientific article "Unraveling longitudinal pollution patterns of organic micropollutants in river by non-target screening and cluster analysis" (https://doi.org/10.1016/j.scitotenv.2020.138388). The table includes accecssion numbers on mass spectra of confirmed substances detected in river water. The mass spectra are uploaded to MassBank Europe (https://massbank.eu/MassBank) and can be found via the accession numbers provided in Table C.2.</p>
Evaluation of MALDI‐ToF Mass Spectrometry for Rapid Detection of Cereulide from Bacillus cereus Cultures - MALDI-ToF Mass Spectra
<p>Datasets in support of the <em>bioRxiv </em>submitted paper Doellinger et al. (<strong>2019</strong>) "<em>Evaluation of MALDI‐ToF Mass Spectrometry for Rapid Detection of Cereulide from Bacillus cereus Cultures"</em> - MALDI-ToF Mass Spectra.</p> <p>The experiment and sample description and spectra numbering is consistent with the publication. Mass spectral data files are provided as unprocessed raw data in the manufacturer's original data format (Bruker Daltonics). Data is compressed using the freely available 7zip software.</p> <p><strong>Content:</strong></p> <p><em><strong>Figure 1.zip</strong></em>: Cereulide detection in <em>B. cereus</em> samples cultivated using different cultivation media and different sample preparation, or cereulide extraction methods.</p> <p><em><strong>Figure 2.zip</strong></em>: Effectivity of cereulide extraction by different solvents from <em>B. cereus</em> F4810/72 colony material.</p> <p><em><strong>Figure 3.zip</strong></em>: MALDI LIFT-ToF /ToF MS spectrum of cereulide.</p> <p><em><strong>Figure 4.zip</strong></em>: Determination of the limit of detection (LOD) of cereulide by MALDI- and LDI-ToF</p> <p><em><strong>Table 1.zip</strong></em>: Analysis of cereulide in <em>B. cereus</em> strains by MALDI-ToF MS.</p> <p><em><strong>Fig.SI.01.zip: </strong></em> Ultraperformance Liquid Chromatography – Mass Spectrometry (UPLC-MS/MS) analysis of ethanolic washing solutions of <em>B. cereus</em> F4810/72.</p> <p><em><strong>Fig.SI.02.zip:</strong></em> A selection of MALDI-ToF and LDI-ToF technical replicate mass spectra obtained from a commercial cereulide standard.</p> <p><em><strong>Fig.SI.03.zip:</strong></em> Limit of detection (LOD) of cereulide determined by MALDI- and LDI-ToF MS of ethanol wash solutions from <em>B. cereus</em> ATCC 10987 spiked by a cereulide standard. </p> <p><em><strong>Fig.SI.04.zip:</strong></em> Direct cereulide detection by means of MALDI- (panels <strong>A</strong>-<strong>F</strong>) and LDI-ToF MS (panels <strong>G</strong>-<strong>M</strong>) in linear and reflectron measurement mode.</p>
Figure 4: Spectro°uorimetric spectra of TiO2/CdS composites samples with a di®erent mass proportion-PREPARATION AND CHARACTERIZATION OF TIO2/CDS LAYERS AS POTENTIAL PHOTOELECTROCATALYTIC MATERIALS
<p>Fig. 4 illustrates the fluorescence emission spectra of TiO2/CdS nanostructured ¯lm at the exciting<br> wavelength of 340 nm. The curves for TC 1, TC 2, TC 3 and TC 4 exhibited<br> the clear photoemission peaks at about 375 nm, and compared with emission of<br> bulk CdS (520 nm), 145 nm of blue shift was observed. These features indicate<br> the quantum-con¯ned e®ect of the TiO2/CdS nanocomposite ¯lms [25].</p>
Figure 3: Absorption spectra of TiO2/CdS composites samples with a di®erent mass proportion-PREPARATION AND CHARACTERIZATION OF TIO2/CDS LAYERS AS POTENTIAL PHOTOELECTROCATALYTIC MATERIALS
<p>Optical properties of TiO2/CdS semi-<br> conductor composites have been investigated using optical absorption and pho-<br> toluminescence spectroscopy. UV-VIS absorption spectra of the as-prepared<br> photocatalysts were taken on a JASCO V-550 spectrometer. The °uorescence<br> spectra were obtained using an ABL&Jasco V 6500 spectro°uorimeter with<br> xenon lamp. The optical studies of the TiO2/CdS composites were performed<br> using the absorption spectra observed in the wavelength range 200-900 nm.<br> Fig. 3 shows the UV-Vis spectra of TiO2/CdS samples.</p>
MS-UMG: MALDI-TOF Mass Spectra and Resistance Information on Antimicrobials from University Medical Center Göttingen
<p>During routine diagnostic procedures, we aggregated MALDI-TOF MS data of organisms isolated from clinical specimens from the University Medical Center Göttingen (UMG) in 2020 / 2021. We integrated these with corresponding antimicrobial susceptibility profiles. This amounted to 26,961 mass spectra and 26,961 corresponding metadata entries for the year 2020, and 50,381 mass spectra and 50,381 corresponding metadata entries for 2021, respectively. The dataset reflects 348 different species of bacterial and fungal organisms and 72 different antimicrobial susceptibility testing (AST) results.</p> <p> </p> <p>Please cite: </p> <div> <div>Effect of Data Heterogeneity in Clinical MALDI-TOF Mass Spectra Profiles on Direct Antimicrobial Resistance Prediction through Machine Learning</div> </div> <div><span><span><span>Youngjun</span> <span>Park</span></span>, <span><span>Michael</span> <span>Weig</span></span>, <span><span>Christine</span> <span>Noll</span></span>, <span><span>Oliver</span> <span>Bader</span></span>, <span><span>Anne-Christin</span> <span>Hauschild</span></span></span></div> <div><span>bioRxiv </span><span>2024.10.18.617592; </span><span><span>doi:</span> https://doi.org/10.1101/2024.10.18.617592</span></div>
Science ready spectra, their best-fitting models and results of Jeans axisymmetric modelling described in the research paper "Transforming gas-rich low-mass discy galaxies into ultra-diffuse galaxies by ram pressure" by Grishin, Chilingarian, Afanasiev et al.
<p>This package contains data presented in the paper "Transforming gas-rich low-mass discy galaxies into ultra-diffuse galaxies by ram pressure" by Grishin, Chilingarian, Afanasiev et al. (2021 Nature Astronomy in press). The dataset can be used to reproduce Figures 3 and 4 from the main manuscript and Extended Data Figures 1, 2, 4, 5 from the Supplementary Information.</p> <p>(1) Python scripts and data points required to reproduce Figure 4 in the manuscript and Extended Data Figure 5 from the Supplementary Information. The data and scripts are presented in a combined .zip archive for both figures.</p> <p>(2) One-dimensional spectra extracted within 1 half-light radius from long-slit Binospec spectra and multi-wavelength far-UV-to-near-IR broadband spectral energy distributions (SEDs) assembled from the photometric measurements extracted within the same aperture for 11 galaxies from the main sample (9 in the Coma cluster and 2 in the Abell 2147 cluster) and 5 galaxies from the supplementary (auxiliary) list. The spectra and SEDs are accompanied with their best-fitting stellar population models and parameters determined by the NBursts+phot algorithm: radial velocity, velocity dispersion, truncation age, final stellar metallicity. The templates are MILES-based models with self-consistent chemical evolution presented in Grishin et al. 2019 (https://ui.adsabs.harvard.edu/abs/2019arXiv190913460G/abstract). The filenames contain the coefficient for galactic winds and the mass fraction of stars in the final starburst, e.g. _l15_60 means lambda=1.5, SSP_frac=60 per cent. The files are presented as binary FITS tables with the fields annotated using unified content descriptors (UCDs) from the list established by the International Virtual Observatory Alliance and physical units where applicable.</p> <p>(3) Two-dimensional profiles of internal kinematics (radial velocity and velocity dispersion) and stellar population properties (truncation age and final stellar metallicity) derived from the analysis of long-slit Binospec spectra for 12 galaxies after adaptive binning, 11 from the main sample and GMP3016 in the Coma cluster from the supplementary sample; best-fitting Jeans axisymmetric models without adaptive binning, i.e. full profiles along the slit. The data are presented in binary FITS tables in the two FITS extensions, one for the profiles derived from the corresponding spectra and the second one for dynamical models.</p>
MALDI-TOF-MS spectra of modern Australian marsupials for ZooMS (Zooarchaeology by Mass Spectrometry)
<p>MALDI-TOF-MS spectra of extracted collagen from modern Australian marsupials. These spectra were used to develop peptide markers for Zooarchaeology by Mass Spectrometry (ZooMS). All spectra are uploaded in .mzml format.</p> <p>One sample per species was also analyzed with LC-MS/MS (indicated in the metadata file). The LC-MS/MS data is available at PXD027107 through MassIVE (doi:10.25345/C5TC2H). Information about the species and sample numbers can be found in the metadata file.</p>
MALDI-TOF Spectra for Zooarcheology by Mass Spectrometry (ZooMS) for Borić et al. (2021)
<p>This dataset contains MALDI-TOF spectral data in .mzML format for zooarcheology by mass spectrometry (ZooMS) samples referenced in Borić et al. (2021).</p> <p>Folder names correspond to the ZooMS sample names referenced in the article. Files in the same folder are technical replicates.</p>
Modeling of the optical spectra of the High-mass X-ray binaries IGR J17544-2619 and IGR J21343+4738
<p>We present the results of our long-term photometric and spectroscopic observations at the Russian–Turkish RTT-150 telescope for the optical counterparts of the High-mass X-ray binaries IGR J17544-2619 and IGR J21343+4738. Based on our optical data, we have determined for the first time the orbital and physical parameters of the IGR J17544-2619 by the methods of Doppler spectroscopy. We have calculated theoretical spectra for the optical counterpart by applying non-LTE corrections for selected lines and obtained the parameters of the stellar atmosphere (<em>T</em><sub>eff</sub> = 33 000 K, log <em>g</em> = 3.85, <em>R<sub>V </sub></em>= 9.5 R<sub>sun</sub>, and <em>M<sub>V</sub></em> = 23M<sub>sun</sub>). The variability of the Hα line in the optical Be star spectra of the IGR J21343+4738 is studied. It reflects the dynamic evolution of the equatorial disk of the optical star. Decrease of the equivalent width of the central absorption of the Hα line from 2006 to 2012 and from 2014 to 2019 is accompanied by a decrease in the photometric brightness of the system, which is explained by an increase in the radius of the equatorial disk of the Be star, which eclipses the star itself. In 2013, the disk size reached its maximum value and was destroyed. From 2014 to 2019 the process of accumulation of matter again began in the equatorial disk of the star, and it can be assumed that in the near future the source will again flare up in the X-ray range.</p>
Mass spectra of leaf extracts from maize
<p>Mass fingerprints of leaf extracts from B73 and Mo17 maize lines. Eleven biological replicates for each genotype were evaluated.</p>
MALDI-TOF-MS archaeological spectra and for African bovid collagen for Zooarchaeology by Mass Spectrometry (ZooMS) from Zambia
<p>The MALDI data for archaeological samples from Zambia. The spectra are all in the folder in .mzml format. The samples are labeled the same as in the corresponding manuscript. The modern African bovid spectra that were used to determine markers can be found at Zenodo doi:10.5281/zenodo.3964709.</p>
Supplemtary Data 2 - Panga ya Saidi Averaged Spectra for Zooarchaeology by Mass Spectrometry Analysis (ZooMS)
<p>Averaged ZooMS spectra from Iron Age deposits at Panga ya Saidi, Kenya 2020.</p>
DRIAMS: Database of Resistance Information on Antimicrobials and MALDI-TOF Mass Spectra
<p>Early administration of effective antimicrobial treatments is critical for the outcome of infections and the prevention of treatment resistance. Antimicrobial resistance testing enables the selection of optimal antibiotic treatments, but current culture-based techniques can take up to 72 hours to generate results. We have developed a novel machine learning approach to predict antimicrobial resistance directly from MALDI-TOF mass spectra profiles of clinical samples. We trained calibrated classifiers on a newly-created publicly available database of mass spectra profiles from clinically most relevant isolates with linked antimicrobial susceptibility phenotypes. The dataset combines more than 300,000 mass spectra with more than 750,000 antimicrobial resistance phenotypes from four medical institutions. Validation against a panel of clinically important pathogens, including Staphylococcus aureus, Escherichia coli, and Klebsiella pneumoniae, resulting in AUROC values of 0.80, 0.74, and 0.74 respectively, demonstrated the potential of using machine learning to substantially accelerate antimicrobial resistance determination and change of clinical management. Furthermore, a retrospective clinical case study found that implementation of this approach would have resulted in a beneficial change in the clinical treatment in 88% (8/9) of cases. MALDI-TOF mass spectra based machine learning may thus be an important new tool for treatment optimization and antibiotic stewardship.</p>
GTN: Predicting EI+ mass spectra with QCxMS
<p>Dataset for the Galaxy Training for mass spectra prediction with QCxMS. The file contains the structures for Ethylene, Benzophenone, Enilconazole and Mirex.</p>
Supplemental Data for "Identifying novel variants of small molecules through database search of mass spectra"
<p>Supplemental Dataset 1 contains GNPS dataset information for the large scale search of GNPS vs Pubchem.</p> <p>Supplemental Dataset 2a contains the top scoring exact mode hit for each spectrum against PubChem and COCONUT. Files are split into "*chunk*" files of up to 10 million records each.</p> <p>Supplemental Dataset 2b contains the top scoring variable mode hit for each spectrum against COCONUT.</p> <p>Supplemental Dataset 3 contains mass spectra provided by Waters Corporation to analyze impurities of Imatinib.</p>
Mass spectra for single Scrippsiella trochoidea cells: light vs. dark & replete vs. N limiting conditions
<p>Data files for 77 <em>Scrippsiella trochoidea </em>cells measured in single cell MS experiments. Information about the experimental conditions, corresponding file names, the number of cells for which data are recorded in each respective file, and the range of acquisition times for individual cells can be found in the supplemental documentation of the corresponding manuscript titled : "Single Cell Metabolomic Analysis of <em>Scrippsiella trochoidea</em>" in Frontiers in Plant Science. </p> <p>Note: .mzML is a standard MS file format that can be viewed using freeware such as mMass (<a href="http://www.mmass.org/">http://www.mmass.org/</a>) and ProteoWizard (<a href="http://proteowizard.sourceforge.net/index.shtml">http://proteowizard.sourceforge.net/index.shtml</a>).</p> <p> </p> <p> </p> <p> </p>
ScienceDex guides
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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.