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MetabolomicsComputational Ranking of Yerba Mate Small Molecules Based on Their Predicted Contribution to Antibacterial Activity against Methicillin-Resistant Staphylococcus aureus
The aqueous extract of yerba mate, a South American tea beverage made from Ilex paraguariensis leaves, has demonstrated bactericidal and inhibitory activity against bacterial pathogens, including methicillin-resistant Staphylococcus aureus (MRSA). The gas chromatography-mass spectrometry (GC-MS) ana...
2015-03-19 | MTBLS170 | MetaboLights
ProteomicsDirect glycan structure determination of intact N-linked glycopeptides by low-energy collision-induced association tandem mass spectrometry and predicted spectral library searching
Intact glycopeptide MS analysis to reveal site-specific protein glycosylation is an important frontier of proteomics. However, computational tools for analyzing MS/MS spectra of intact glycopeptides are still limited and not well-integrated into existing workflows. In this work, a novel computationa...
ORGANISM(S): Homo sapiens (Human) 
2016-08-17 | PXD002803 | Pride
Glycopeptide Lc-msms 
UnknownPDBMD2CD: providing predicted protein circular dichroism spectra from multiple molecular dynamics-generated protein structures.
Not available
S-EPMC7319452 | biostudies-literature
ProteomicsArabidopsis cell LC-MSMS - Proteomics analysis reveals a highly heterogeneous proteasome composition and the post-translational regulation of peptidase activity under pathogen signaling in plants
26S proteasome was affinity-purified with anti-FLAG beads and separated by 2-DE method. Each spot was cut and digested by Trypsin enzyme, which finaly applied for LC-MS/MS nalysis using a LTQ-Orbitrap XL (Thermo Scientific). The obtained spectra were compared against 35,386 sequences in The Arabidop...
ORGANISM(S): Arabidopsis thaliana (Mouse-ear cress) 
2014-07-28 | PXD000417 | Pride
26sp 
UnknownVariation of Detailed Protein Composition of Cow Milk Predicted from a Large Database of Mid-Infrared Spectra.
Not available
S-EPMC6523433 | biostudies-literature
ProteomicsProsit: Proteome-wide prediction of peptide tandem mass spectra by deep learning
In this study, we extended the ProteomeTools peptide library (PROPEL, see PXD004732 and PXD010595) to train a deep neural network resulting in chromatographic retention time and fragment ion intensity predictions for (tryptic) peptides that exceed the quality of the experimental data.
ORGANISM(S): Homo sapiens (Human) Escherichia coli Drosophila melanogaster (Fruit fly) Saccharomyces cerevisiae (Baker's yeast) Caenorhabditis elegans 
2019-05-30 | PXD010871 | Pride
Dia Prosit Retention time Predicted spectra Irt Machine learning Proteometools Spectral library Synthetic peptides Dda 
UnknownConstruction of a Mass Spectrum Library Containing Predicted Electron Ionization Mass Spectra Prepared Using a Machine Learning Model and the Development of an Efficient Search Method.
Not available
S-EPMC10209659 | biostudies-literature
UnknownMSNovelist: de novo structure generation from mass spectra.
Not available
S-EPMC9262714 | biostudies-literature
UnknownRapid Approximate Subset-Based Spectra Prediction for Electron Ionization-Mass Spectrometry.
Not available
S-EPMC9909676 | biostudies-literature
UnknownUnveiling the efficacy of a bulk Raman spectra-based model in predicting single cell Raman spectra of microorganisms.
Not available
S-EPMC10950671 | biostudies-literature
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