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103 results for “MALDI”
Data from: Potential of MALDI−TOF MS-based proteomic fingerprinting for species identification of Cnidaria across classes, species, regions and developmental stages
<p><span>Morphological identification of cnidarian species can be difficult throughout all life stages due to the lack of distinct morphological characters. Moreover, in some cnidarian taxa genetic markers are not fully informative, and in these cases combinations of different markers or additional morphological verifications may be required. Proteomic fingerprinting based on MALDI-TOF mass spectra was previously shown to provide reliable species identification in different metazoans including some cnidarian taxa. For the first time, we tested the method across four cnidarian classes (Staurozoa, Scyphozoa, Anthozoa, Hydrozoa) and included different scyphozoan life-history stages (polyp, ephyra, medusa) into our dataset. Our results revealed reliable species identification based on MALDI-TOF mass spectra across all taxa with species-specific clusters for all 23 analyzed species. In addition, proteomic fingerprinting was successful for distinguishing developmental stages, still by retaining a species specific signal. Furthermore, we identified the impact of different salinities in different regions (North Sea and Baltic Sea) on proteomic fingerprints to be negligible. In conclusion, the effects of environmental factors and developmental stages on proteomic fingerprints seem to be low in cnidarians. This would allow using reference libraries built up entirely of adult or cultured cnidarian specimens for the identification of their juvenile stages or specimens from different geographic regions in future biodiversity assessment studies.</span></p>
MALDI-TOF MS spectra of archaeological whale bone specimens from Atlantic Europe
<p class="MsoNormal"><span>Whale bones are regularly found during archaeological excavations. Identification of these specimens to taxonomic levels is problematic due to their fragmented state. This lack of taxonomic resolution limits understanding of the past spatiotemporal distributions of whale populations and reconstructions of early whaling activities. To overcome this challenge, we performed Zooarchaeology by Mass-Spectrometry on an unprecedented selection of 719 archaeological and palaeontological specimens of probable whale bone from Atlantic European contexts, from the Middle to Late Neolithic (c.3500–2500 BCE) to the eighteenth century CE.</span></p> <p class="MsoNormal"><span>The results show high numbers of Balaenidae (most likely North Atlantic right whale (<em>Eubalaena glacialis</em>)) and grey whale (<em>Eschrichtius robustus</em>) specimens, two species no longer present in the eastern North Atlantic. Many of these specimens derive from contexts associated with the known medieval whaling cultures of the Basques, northern Spaniards, Normans, Flemish, Frisians, Anglo-Saxons, and Scandinavians. This association raises the likelihood that pre-industrial whaling impacted these taxa, contributing to their extinction and extirpation respectively. Much lower numbers of other large whale taxa were identified, suggesting that it was once abundant and accessible whales that suffered the greatest long-term impact. The pattern of natural abundance leading to over-exploitation, well-documented for other taxa, is thus applicable to early whaling. </span></p>
Native American use of cetaceans in pre-contact Oregon: Biomolecular and taphonomic analyses illuminate human-cetacean relationships: MALDI-TOF data
<p><span>This study characterizes how Native Americans living on the Oregon coast used whales and small cetaceans prior to European contact. We present an original analysis of a large subsample of archaeological cetacean remains from the Palmrose (35CLT47) site and new identifications from the previously analyzed Par-Tee (35CLT20) and Tahkenitch Landing (35DO130) sites. Using zooarchaeological and biomolecular analyses we report species presence and modification patterns to characterize use. Grays (<em>Eschrichtius</em> <em>robustus</em>) and humpbacks (<em>Megaptera</em> <em>novaeangliae</em>) were the most commonly identified whale species and a preferred source of food, oil, bone for tool manufacture, and possibly ligaments for sinew. Dolphins and porpoises, especially harbor porpoise (<em>Phocoena</em> <em>phocoena</em>), were a source of food and possibly bone for tool manufacture. While opportunistic hunting may have occurred, the presence of species such as blue (<em>Balaenoptera</em> <em>musculus</em>) and Cuvier's beaked (<em>Ziphius</em> <em>cavirostris</em>) whales suggest collection of beached animals was an important acquisition strategy. Our study demonstrates the value of biomolecular analyses for improved species identifications/understanding of species richness, and the value of zooarchaeological analysis to fully understand dietary and cultural contributions of cetaceans to precontact lifeways on the Oregon coast.</span></p>
SI_III_4_Spatialized metabolomic annotation combining MALDI imaging and molecular network
<p>Ces documents regroupent les données supplémentaires générés lors du développement méthdologique pour la création de réseaux moléculaires par MALDI-FT-ICR IMS. Un .ppt regroupe l'ensemble des cartographies ioniques spécifiques à chaque ion.</p>
DRIAMS: Database of Resistance Information on Antimicrobials and MALDI-TOF Mass Spectra
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Data from: Potential of MALDI−TOF MS-based proteomic fingerprinting for species identification of Cnidaria across classes, species, regions and developmental stages
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MALDI-MS dataset for use with open-source untargeted metabolomic workflow for complex biological samples
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MALDI-MS raw files of primary human lung cancer samples, lung cancer patient derived xenografts and lung cancer mouse models
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MALDI-TOF MS data: Species delimitation of Hexacorallia and Octocorallia around Iceland using nuclear and mitochondrial DNA and proteome fingerprinting
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Native American use of cetaceans in pre-contact Oregon: Biomolecular and taphonomic analyses illuminate human-cetacean relationships: MALDI-TOF data
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Hiding in plain sight: The biomolecular identification of pinniped use in medieval manuscripts – MALDI and mtDNA data set
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Data from: Comparison of rapid biodiversity assessment of meiobenthos using MALDI-TOF MS and metabarcoding
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MALDI-TOF MS spectra of archaeological whale bone specimens from Atlantic Europe
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A comparison of minimally-invasive sampling techniques for ZooMS analysis of bone artifacts: MALDI-TOF mass spectra
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Machine learning in mass spectrometry: A MALDI-TOF MS approach to phenotypic antibacterial screening
<p>Dataset relating to the publication:</p> <p>Machine learning in mass spectrometry: A MALDI-TOF MS approach to phenotypic antibacterial screening</p> <p>by Luuk Nico van Oosten and Christian D. Klein</p> <p>Published in the Journal of Medicinal Chemistry, 2020</p> <p><strong>Important notice:</strong></p> <p><strong>The data are free to use for non-commercial, academic purposes, provided that the original source is<br> cited and the authors and the publication are credited in any derivative work.</strong></p> <p><strong>A patent application has been filed for the method described by van Oosten and Klein, which uses mass<br> spectrometry and machine learning to identify the pharmacological or other effects of compounds on cell<br> cultures and other biological systems.</strong></p> <p>Therefore, a license for the commercial use of the method must be negotiated by contacting either</p> <p>Anke Faller<br> Universität Heidelberg<br> Dezernat Forschung<br> Rechts- und Strukturfragen der Forschungsförderung<br> Seminarstraße 2, 69117 Heidelberg<br> Tel. +49 6221 54-12611<br> anke.faller(at)zuv.uni-heidelberg.de</p> <p>or</p> <p>Prof. Dr. C. Klein; c.klein(at)uni-heidelberg.de<br> Medicinal Chemistry<br> Institute of Pharmacy and Molecular Biotechnology IPMB<br> Heidelberg University, INF 364<br> D-69120 Heidelberg<br> Germany<br> Phone: ++49-6221-54-4875<br> FAX : ++49-6221-54-6430</p> <p> </p>
Supplementary data to accompany "Abundant metabolite-matrix adducts illuminate the dark metabolome of MALDI-mass-spectrometry imaging datasets"
<p>This dataset accompanies the publication "Abundant metabolite-matrix adducts illuminate the dark metabolome of MALDI-mass-spectrometry imaging datasets". The dataset includes all files, scripts and results that are included in the associated publication.</p> <p>Spatial metabolomics using mass spectrometry imaging (MSI) is a powerful tool to map hundreds or thousands of metabolites across biological systems. One major challenge is the complexity of the data, which includes signals from experimental artifacts. Formation of adducts (<em>e.g. </em>with Na+or K+) or abundant matrix-cluster, in the case of matrix-assisted laser desorption ionization (MALDI)-MSI, strongly increase peak counts. We developed <em>mass2adduct</em>, a universally applicable tool for adduct abundance estimations in high-mass-resolution spatial metabolomics datasets. Our study illustrates that MALDI-MSI data density is remarkably driven by adduct formation and revealed a major influence of so far unrecognized metabolite-matrix adducts on total peak counts. Current data analyses neglect those matrix adducts and therefore overestimate total metabolite numbers, thereby inflating the dark metabolome size.</p> <p>mass2adduct zenodo doi (10.5281/zenodo.1405088)</p> <p>mass2adduct gihub: https://github.com/kbseah/mass2adduct</p>
Data from: Revealing higher than expected diversity of Harpacticoida (Crustacea:Copepoda) in the North Sea using MALDI-TOF MS and molecular barcoding
The North Sea is one of the most extensively studied marine regions of the world. Hence, large amounts of molecular data for species identification are available in public repositories, and expectations to find numerous new species in this well-known region are rather low. However, molecular reference data for harpacticoid copepods from this area in particular but also for this group in general is scarce. By assessing COI barcodes and MALDI-TOF mass spectra for this group of small crustaceans, it was discovered that there is a huge unknown diversity in this area. In total, COI sequences for 548 specimens from 115 species of harpacticoid copepods are presented. Over 19% of these were new to science and ten MOTUs were found to be part of cryptic species complexes. MALDI-TOF mass spectra were assessed for 622 specimens from 75 species. Because results were in concordance with species delimitation by COI barcoding and also enabled recognition of possible cryptic species, the discriminative power of this technique for biodiversity assessments is highlighted. Findings imply, species diversity in this group may be largely underestimated and total species number can be expected to be much higher than previously assumed.
Data from: Rapid MALDI-TOF mass spectrometry strain typing during a large outbreak of Shiga-Toxigenic Escherichia coli
Background: In 2011 northern Germany experienced a large outbreak of Shiga-Toxigenic Escherichia coli O104:H4. The large amount of samples sent to microbiology laboratories for epidemiological assessment highlighted the importance of fast and inexpensive typing procedures. We have therefore evaluated the applicability of a MALDI-TOF mass spectrometry based strategy for outbreak strain identification. Methods: Specific peaks in the outbreak strain's spectrum were identified by comparative analysis of archived pre-outbreak spectra that had been acquired for routine species-level identification. Proteins underlying these discriminatory peaks were identified by liquid chromatography tandem mass spectrometry and validated against publicly available databases. The resulting typing scheme was evaluated against PCR genotyping with 294 E. coli isolates from clinical samples collected during the outbreak. Results: Comparative spectrum analysis revealed two characteristic peaks at m/z 6711 and m/z 10883. The underlying proteins were found to be of low prevalence among genome sequenced E. coli strains. Marker peak detection correctly classified 292 of 293 study isolates, including all 104 outbreak isolates. Conclusions: MALDI-TOF mass spectrometry allowed for reliable outbreak strain identification during a large outbreak of Shiga-Toxigenic E. coli. The applied typing strategy could probably be adapted to other typing tasks and might facilitate epidemiological surveys as part of the routine pathogen identification workflow.
Custom MALDI-TOF Mass Spectrometric Database for identification of environmental Burkholderia and related genera
<p class="CxSpFirst">Success of microbial natural products discovery programs is dependent on quick and concise discrimination between isolates from diverse environments. However, laboratory isolation and identification of priority genera using current 16S rRNA PCR-based methods is both challenging and time-consuming. In clinical settings, MALDI-TOF MS is used to rapidly identify unknown bacterial pathogens, yet this has not been widely adapted for isolation of environmental bacteria. To expedite isolation of Gram-negative proteobacterial order Burkholderiales, we have created a main spectral (MSP) library for the Bruker Biotyper MALDI mass spectrometer that includes 95 entries of <i>Burkholderia, Caballeronia, Paraburkholderia,</i> and other environmentally related genera. We tested the effectiveness of the reference library by analyzing 49 unknown environmental isolate strains before comparing to results of traditional 16S sequencing. The MALDI Biotyper correctly identified all strains to the genus level when sufficient reference spectra were available. This dataset is freely available to the scientific research community for use in taxonomic assignments of environmentally-derived bacteria from the order Burkholderiales.</p>
MALDI imaging data uploaded to Metaspace and ProteomeExchange platforms (2016)
<p>MALDI-imaging datasets from different animals (<em>Bathymodiolus</em> spp., <em>Kentrophoros</em> sp., <em>Lumbricus terrestris</em>, <em>Olavius algarvensis</em>, <em>Paracatenula</em> sp.) that were uploaded to Metaspace (http://52.19.27.255/) and ProteomeXchange (http://Proteomexchange.org/) platforms until October 2016.</p>
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