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MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Agilent QTof

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1334 | MetaboLights
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Collision Energy Optimization and Fragment Intensity Prediction for Lipid Mediators, Thermo QExactive HF

Here we present LipidCreator, a software that fully supports targeted lipidomics assay development. LipidCreator offers a comprehensive framework to compute MS/MS fragment masses for over 60 lipid classes. LipidCreator provides all functionalities needed to define fragments, manage stable isotope...

2020-04-15 | MTBLS1333 | MetaboLights
MetabolomicsImprovement of prediction ability by integrating multi-omic datasets in barley

BACKGROUND: Genomic prediction (GP) based on single nucleotide polymorphisms (SNP) has become a broadly used tool to increase the gain of selection in plant breeding. However, using predictors that are biologically closer to the phenotypes such as transcriptome and metabolome may...

2022-03-18 | MTBLS1561 | MetaboLights
ProteomicsSpectral Cruncher: A Visualization Tool Integrating Manual Curation, Ion-Intensity Prediction, and De Novo Tag Generation
Here's a suggested Project Description for your PRIDE submission: Project Description This dataset contains mass spectrometry raw files used as training data for SpecFormer, a transformer-based ion intensity prediction model integrated within PatternLab for Proteomics (Spectral Cruncher module). Th...
ORGANISM(S): Mus musculus (Mouse) Homo sapiens (Human) 
2026-02-16 | PXD069898 | Pride
Ion intensity prediction Multi-species omics Single-cell proteomics 
MetabolomicsPrediction and evaluation of the effect of pre-centrifugation sample management on the measurable untargeted LC-MS plasma metabolome

Optimal handling is the most important means to ensure adequate sample quality. We aimed to investigate whether pre-centrifugation delay time and temperature could be accurately predicted and to what extent variability induced by pre-centrifugation management can be adjusted for. We used untarget...

2021-10-13 | MTBLS2259 | MetaboLights
ProteomicsSpectral prediction features as a solution for the search space size problem in proteogenomics
Proteogenomics approaches often struggle with the distinction between right and false peptide-to-spectrum matches as the database size enlarges. However, features extracted from tandem mass spectrometry intensity predictors can enhance the peptide identification rate and can provide extra confidence...
ORGANISM(S): Homo sapiens (Human) 
2021-03-26 | PXD022280 | Pride
Proteogenomics  spectrum predictor  nanopore sequencing  ribosome profiling  rna-seq  ms2pip  prosit  intensity features  machine learning  hct116  percolator  maxquant 
ProteomicsCarafe enables high quality in silico spectral library generation for data-independent acquisition proteomics
Data-independent acquisition (DIA)-based mass spectrometry is becoming an increasingly popular mass spectrometry acquisition strategy for carrying out quantitative proteomics experiments. Most of the popular DIA search engines make use of in silico generated spectral libraries. However, the generati...
ORGANISM(S): Homo Sapiens Saccharomyces Cerevisiae 
2025-11-09 | PXD056793 | panorama
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): Drosophila Melanogaster (ncbitaxon:7227) Escherichia Coli (ncbitaxon:562) Saccharomyces Cerevisiae (ncbitaxon:4932) Homo Sapiens (ncbitaxon:9606) Caenorhabditis Elegans (ncbitaxon:6239) 
2021-03-12 | MSV000087047 | MassIVE
ProteomicsMSLibrarian: Optimized predicted spectral libraries for DIA proteomics
Data-independent mass spectrometry is the method of choice for deep, consistent and accurate single-shot profiling in bottom-up proteomics. While classic workflows required auxiliary DDA-MS analysis of subject samples to derive prior knowledge spectral libraries for targeted quantification from DIA-...
ORGANISM(S): Mus musculus (Mouse) Saccharomyces cerevisiae (Baker's yeast) 
2022-01-17 | PXD028901 | Pride
Q-exactive Predicted spectral library Dia Hf-x Lfq bench 
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 
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