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MetabolomicsPrediction, detection, and validation of isotope peaks in mass spectrometry data (Supplemental data for manuscript)
Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we pres...
2016-10-30 | MTBLS381 | MetaboLights
MetabolomicsUntargeted food contaminant detection using UHPLC-HRMS combined with multivariate analysis: Feasibility study on tea (Dataset 2 - Validation)
Powerful data pretreatment strategies inspired from the field of metabolomics were adapted to chemical food safety context to enable samples discrimination by multivariate methods based on low abundance ions. A highly automated workflow was produced. The open-source XCMS package was used and efficie...
2018-10-26 | MTBLS754 | MetaboLights
MetabolomicsMetabolite Standards for the development and validation of MassCascade
A collection of biologically-relevant plant metabolite standards. The standards are fully semantically annotated with peak information, ChEBI identifiers, and chemical ontology. The standards were acquired on on a high-resolution LC-MS/MS Orbitrap instrument.
2014-02-07 | MTBLS38 | MetaboLights
MetabolomicsIntegrated Metabolomics, Transcriptomics, and Functional Validation Reveal Oxidoreductase-Associated Strictinin Accumulation in Assam tea Germplasm
Strictinin, a bioactive hydrolyzable tannin in tea, accumulates at high levels in some Assam tea germplasms, yet the molecular basis underlying its variation remains unclear. Here, a rapid LC-MS/MS method was established for strictinin quantification and applied to profile 157 Assam tea accessions, ...
2026-08-03 | MTBLS14896 | MetaboLights
MetabolomicsClinacanthus nutans fractions exert anti-nasopharyngeal carcinoma effects: integrating untargeted metabolomics, network pharmacology, molecular docking and experimental validation

Background: Clinacanthus nutans (C. nutans), a Southeast Asian medicinal herb, has ethnopharmacological potential against nasopharyngeal carcinoma (NPC). This study aimed to elucidate the bioactive compounds, potential molecular targets, and regulatory pathways responsible for the anticancer acti...

2026-01-05 | MTBLS13610 | MetaboLights
MetabolomicsLipidCreator workbench to probe the lipidomic landscape - Platelet isolation and stimulation - DIA lipid mediator validation

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 | MTBLS1382 | MetaboLights
GenomicsAnalytical validation of SKY92 for the identification of high-risk Multiple Myeloma
Analytical validation of SKY92 for the identification of high-risk Multiple Myeloma
PRJNA668314 | ENA
MetabolomicsIdentification and validation of poly-metabolite scores for diets high in ultra-processed food: An observational study and post-hoc randomized controlled crossover-feeding trial.

BACKGOUND: Ultra-processed food (UPF) accounts for a majority of calories consumed in the United States, but the impact on human health remains unclear. We aimed to identify poly-metabolite scores in blood and urine that are predictive of UPF intake.

METHODS AND FIN...

2025-07-12 | MTBLS12705 | MetaboLights
ProteomicsProspective ICH Q2(R2)-aligned validation of label-free untargeted proteomics for host cell protein quantification in biotherapeutics
This dataset contains raw and processed LC–MS/MS data generated for a prospective validation of label-free untargeted proteomics for host cell protein (HCP) quantification in biotherapeutic matrices. A stable isotope-labeled CHO whole-proteome standard was spiked into the NIST monoclonal antibody re...
ORGANISM(S): Mus musculus (Mouse) 
2026-06-08 | PXD075694 | Pride
Host cell proteins Hcp quantification Biotherapeutics Timstof Analytical validation Untargeted proteomics Ddapasef Ich q2(r2) Lc–ms/ms 
GenomicsA Multivariate Cell-Based Liquid Biopsy for Lung Nodule Risk Stratification: Analytical Validation and Early Clinical Evaluation
A Multivariate Cell-Based Liquid Biopsy for Lung Nodule Risk Stratification: Analytical Validation and Early Clinical Evaluation
PRJNA1152596 | ENA
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