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Dataset results
12 results for “metabolomic fingerprint”
Fingerprint Matrix Files for "Machine Learning-based Bioactivity Classification of Natural Products Using LC-MS/MS Metabolomics"
<p>These files are the necessary dataset to reproduce the observed machine learning metrics in the paper "Machine Learning-based Bioactivity Classification of Natural Products Using LC-MS/MS Metabolomics" in review at the Journal of Natural Products. </p> <ul> <li>Multiclassifier_23_Drug_Class_Train-Test_Fingerprint_Matrix.tsv is the accumulated positive training set for the 23 different classes demonstrated in the training and testing sets.</li> <li>Negative_Train-Test_Fingerprint_Matrix.tsv is the negatives training and testing examples derived from the RIKEN NP Depo which represent a diverse set of natural product compounds that serve as the counter points to the positive examples.</li> <li>GNPS_23_Drug_Class_Fingerprints_Matrix.tsv is the dataset of fingerprints generated from the publically available GNPS MSMS dataset. These training examples serve to confirm the ability of the machine learning model to generalize to experimental data. </li> <li> Negative_Train-Test_Fingerprint_Matrix.tsv is the dataset of negative training examples derived from the publically available spectra from the GNPS dataset. It is composed of nearly 2,800 random MSMS spectra to compose a diverse negative evaluation set. </li> <li>Random_GNPS_Fingerprints.tsv is the dataset of fingeprints of 9,443 random spectra from GNPS used to evaluate the false positive rate of each model.</li> </ul>
Fig. 4 in Metabolomic fingerprinting and genetic discrimination of four Hypericum taxa from Greece
Fig. 4. UPGMA dendrogram of the Hypericum taxa studied revealed four distinct strongly supported clades. A close phylogenetic relationship was observed between H. triquetrifolium and H. perforatum ssp. veronense. These two taxa were phylogenetically related to H. perfoliatum, while H. empetrifolium ssp. empetrifolium was the most distant. Bootstrap values were calculated from 1000 resamplings of the alignment data.
Fig. 3 in Metabolomic fingerprinting and genetic discrimination of four Hypericum taxa from Greece
Fig. 3. PCA biplots (after Varimax rotation) of major metabolites of essential oils (A and B) and methanolic extracts (C and D) obtained from Hypericum samples. HPV: Hypericum perforatum ssp. veronense, HP: Hypericum perforatum, HT: Hypericum triquetrifolium, HEE: Hypericum empetrifolium ssp. empetrifolium.
Fig. 1 in Metabolomic fingerprinting and genetic discrimination of four Hypericum taxa from Greece
Fig. 1. Content (%) of the groups of volatile metabolites in the essential oils of the four Hypericum taxa (mean ± s.d.). HC–S: sesquiterpene hydrocarbons; OS: oxygenated sesquiterpenes; HC–O: monoterpene hydrocarbons; OM: oxygenated monoterpenes.
Fig. 2 in Metabolomic fingerprinting and genetic discrimination of four Hypericum taxa from Greece
Fig. 2. Concentration (mean ± s.d.) of different groups of polar metabolites (phenolic acids, flavanols, flavonols, biflavones, naphthodianthrones and phloroglucinols) in the methanolic extracts of the Hypericum taxa expressed as mg per g dry extract weight.
Metabolomics Fingerprinting and Metabolic Dynamics After HIV Infection
ClinicalTrials.gov study NCT01828268. IPD Sharing: Not stated. Countries: 1. Publications: 6.
Proteomic and Metabolomic Lacrimal Fingerprint in Diverse Pathologies of the Ocular Surface
ClinicalTrials.gov study NCT04198740. IPD Sharing: NO. Countries: 1. Publications: 10.
Supplemental Tables for Heal et al: Marine community metabolomes carry fingerprints of phytoplankton community composition
Open the record for dataset details and reuse information.
Metabolomic Fingerprint After Bariatric Surgery
ClinicalTrials.gov study NCT02480322. IPD Sharing: Not stated. Countries: 0. Publications: 1.
Mistletoe chronobiology: 27 years of daily metabolomic fingerprinting (dataset 1)
<p>Chronobiological aspects of mistletoe have been studied for decades <span>(Fyfe, 1969, Scheer et al., 1992, Flückiger and Baumgartner, 2002, Dorka et al., 2007, Urech et al., 2009, Derbidge et al., 2013, Derbidge et al., 2016)</span>.<span> One of the pioneers of such studies was Agnes Fyfe, a researcher at Hiscia Research Institute (Society for Cancer Research, Arlesheim, Switzerland). Already in the 1950s, with the aim of identifying optimal harvesting times, she started to build up a dataset of chromatograms using a form of metabolomic fingerprinting based on pattern formation peculiar in terms of ease, rapidity and affordability. She conducted daily chromatograms of <em><span>Viscum album </span></em>ssp. <em><span>album</span></em> L. for nearly 30 years (from November 1958 to October 1985) creating a unique heritage.</span></p> <p><span>In 2020, half of it, namely the “Gold Fyfe dataset”, was digitized. A total of 27 979 chromatograms showing recurring variations of different patterns compose the Gold Fyfe dataset. </span><span>Part of the chromatograms were made with 50% mistletoe extract concentration (n= 19 109; here referred to as "dataset 1"). </span></p> <p><span>The following information was always recorded on each chromatography paper: sample name and concentration, harvest date and a numerical identification code. Additional information can be reported concerning the sample, as extract rising time, humidity and temperature. But also reagent information such as name and concentration, reagent rising time, humidity and temperature. Moreover, additional handwritten notes can appear on the right upper corner of the chromatographic paper.</span></p> <p><span>Chromatograms were scanned in reflective mode using an Epson Perfection V600 scanner (Epson, Kloten, Switzerland). Since the chromatograms are colour pictures,<span> </span>colours were calibrated using: IT 8.7/2 RF target (Wolf Faust, Frankfurt, Germany) and SilverFast Ai Studio 8.8 (LaserSoft Imaging AG, Kiel, Germany) as calibration program. Images were saved in TIFF format, 300 DPI, RGB, 16 cm x 17 cm.</span></p> <p>Each TIFF file was named in the following way YYYYMMDD_50_dx. In particular:</p> <ul> <li>YYYYMMDD: refers to sample harvest date.</li> <li>50: refers to sample extract concentration (50%).</li> <li>dx: refers to duplicate number (from 1 up to 8). Chromatograms are considered duplicates if the harvesting date and hour is the same. The standard harvest time is 8 am and it may/not be specified on the chromatograms. Harvesting time is specified in the TIFF file name only if it is different than the standard (8 am). In that case, the name of the TIFF file is: YYYYMMDD_50/10_HHHH_dx (where HHHH stands for harvesting time).</li> </ul> <p> </p>
Metabolomic and Proteomic Fingerprinting in Peri-implant Diseases
ClinicalTrials.gov study NCT04283903. IPD Sharing: UNDECIDED. Countries: 1. Publications: 0.
Characterization of Metabolomic Fingerprints in Patients With Acute Liver Failure and Acute-on-chronic Liver Failure With Hepatic Encephalopathy
ClinicalTrials.gov study NCT05772585. IPD Sharing: NO. Countries: 0. Publications: 0.
ScienceDex guides
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International Brain Laboratory public data
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OpenNeuro
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