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MetabolomicsUntargeted In Silico Compound Classification - A Novel Metabolomics Method to Assess the Chemodiversity in Bryophytes

In plant ecology, biochemical analyses of bryophytes and vascular plants are often conducted on dried herbarium specimen as species typically grow in distant and inaccessible locations. Here, we present an automated in silico compound classification framework to annotate metabolites using an unta...

2026-01-30 | MTBLS851 | MetaboLights
MetabolomicsBioactivities of Streptomyces spp. Against selected Oral Pathogens and In silico Streptenol B interaction on pgaB of Aggregatibacter actinomycetemcomitans
Periodontal disease is an inflammatory condition affecting the tissues supporting the teeth. Biofilm formation by oral pathogens such as Aggregatibacter actinomycetemcomitans (AA) and Pseudomonas aeruginosa (PA) contribute to persistent infections and antibiotic resistance. This study evaluated the ...
2026-06-23 | MTBLS14826 | MetaboLights
MetabolomicsLipid Data Analyzer: The LDA algorithm against the in silico library LipidBlast (LipidBlast benchmarking experiment)
Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectr...
2017-11-07 | MTBLS397 | MetaboLights
MetabolomicsAntioxidant Activity, Phytochemical Profiling by UPLC-QTOF-MS, and In Silico Targeting of the RNA-Binding Protein DRBD18 of Trypanosoma brucei by Bioactive Compounds from Tetradenia riparia and Tetracera poggei
Oxidative stress plays a key role in the pathogenesis of African trypanosomiasis, and plant-derived antioxidants represent a promising source of dual-action compounds capable of both scavenging reactive oxygen species and interfering with parasite survival. The present study investigates the antioxi...
2026-09-10 | MTBLS15597 | MetaboLights
MetabolomicsExposomic Biomonitoring of Polyphenols by Non-Targeted Analysis and Suspect Screening

Polyphenols, prevalent in plants and fungi, are investigated intensively in nutritional and clinical settings because of their beneficial bioactive properties. Due to their complexity, analysis with untargeted approaches is favorable, which typically use high-resolution mass spectrometry (HRMS) r...

2025-08-07 | MTBLS7564 | MetaboLights
ProteomicsA label-free shotgun proteomics analysis of macadamia nut
In this study, we present a first proteomic overview of macadamia nut using a label-free shotgun proteomic approach and prediction of their proteins with potential allergenic activity and cross-reactivity via an in silico analysis. The defense response proteins were the most abundant group of protei...
ORGANISM(S): Macadamia 
2020-01-13 | PXD015364 | Pride
Macadamia nut  label-free shotgun proteomics  in silico analysis  allergenicity  cross-reactivity 
ProteomicsIn silico Orbitrap top-down proteomics datasets generated using FTMS simulator (Spectroswiss)
This dataset consists of in silico generated Orbitrap top-down proteomics spectra created using the FTMS simulator software (Spectroswiss). The simulated datasets are designed to evaluate false discovery rate (FDR) estimation in spectral deconvolution workflows. Protein sequences were used to genera...
ORGANISM(S): Homo sapiens (Human) 
2026-03-09 | PXD063573 | Pride
Ftms simulator In silico Human proteins Deconvolution Top-down proteomics Orbitrap 
MetabolomicsImproving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC-HRMS Data Processing
There is a current need to monitor human exposure to a large number of pesticides and other chemicals of emerging concern (CECs). This requires screening analysis with high confidence for these compounds and their metabolites in complex matrices, which is hampered by the fact that no reference stand...
2022-01-17 | MTBLS2402 | MetaboLights
ProteomicsDirect data-independent acquisition proteomics with in silico spectral libraries by deep learning
Data-independent acquisition (DIA) proteomics allows systematic and unbiased measurement of protein samples and enables fast quantitative analysis of large cohorts of samples. However, sample-specific spectral libraries are usually required prior to perform DIA experiments. The libraries are built b...
ORGANISM(S): Homo Sapiens 
2019-12-02 | PXD014108 |
MetabolomicsIntegrated Multi-omics Analysis Identifies PPAR Signaling Network Associations with Metabolic-Immune Dysregulation and Intestinal Injury in PDCoV-Infected Piglets

Porcine deltacoronavirus (PDCoV) is an emerging enteric coronavirus that causes severe diarrhea and high mortality in neonatal piglets and has demonstrated the capacity to infect human cells. However, the host response networks that govern disease outcome remain poorly understood. Here, we perfor...

2026-04-15 | MTBLS14236 | MetaboLights
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