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MetabolomicsA novel strategy for mining and identification of acylcarnitines using data-independent-acquisition (DIA) based retention time prediction modeling and pseudo-characteristic fragmentation ions matching
It is a challenging work to screen, identify, and quantify acylcarnitines in complex biological samples. A method, based on the retention time (RT) prediction and data-independent acquisition strategies, was proposed for the large-scale identification of acylcarnitines using liquid chromatography co...
2021-10-06 | MTBLS1932 | MetaboLights
MetabolomicsComparison of Full-Scan, Data-Dependent, and Data-Independent Acquisition Modes in Liquid Chromatography-Mass Spectrometry Based Untargeted Metabolomics
Full-scan, data-dependent acquisition (DDA), and data-independent acquisition (DIA) are the three common data acquisition modes in high resolution mass spectrometry-based untargeted metabolomics. It is an important yet underrated research topic on which acquisition mode is more suitable for a given ...
2020-05-21 | MTBLS1572 | 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
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Standard mixture assay)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-05 | MTBLS1311 | MetaboLights
MetabolomicsMetaboKit: a comprehensive data extraction tool for untargeted metabolomics (Mouse liver assays)

We have developed MetaboKit, a comprehensive software package for compound identification and relative quantification in mass spectrometry-based untargeted metabolomics analysis. In data dependent acquisition (DDA) analysis, MetaboKit constructs a customized spectral library with compound identit...

2021-11-02 | MTBLS1266 | MetaboLights
MetabolomicsDIA-based LC-MS proteomic profiling of serum from asthma patients with different TCM syndromes
Serum samples were collected from healthy controls and asthma patients classified into lung qi deficiency and phlegm turbidity obstructing lung syndromes. DIA LC-MS was performed to acquire proteomic data, differential proteins and related molecular pathways were analyzed to explore serum molecular ...
2026-09-02 | MTBLS14938 | MetaboLights
MetabolomicsDIAMetAlyzer allows automated false-discovery rate-controlled analysis for data-independent acquisition in metabolomics
The extraction of meaningful biological knowledge from high-throughput mass spectrometry data relies on limiting false discoveries to a manageable amount. For targeted approaches in metabolomics a main challenge is the detection of false positive metabolic features in the low signal-to-noise ranges ...
2022-09-05 | MTBLS1108 | MetaboLights
MetabolomicsDIATAGeR: Triacylglycerol Annotation of Data-Independent Acquisition based Lipidomics

Triacylglycerols (TGs) are the most abundant lipids in the human body and the primary source of energy storage. Altered TGs are implicated in metabolic syndrome and detailed structural information may provide novel insights into diseases pathology. TGs are comprised of three fatty acyls with vari...

2025-03-04 | MTBLS11927 | MetaboLights
MetabolomicsCustomized Consensus Spectral Library Building for Untargeted Quantitative Metabolomics Analysis with Data Independent Acquisition Mass Spectrometry and MetaboDIA Workflow
Data independent acquisition-mass spectrometry (DIA-MS) coupled with liquid chromatography is a promising approach for rapid, automatic sampling of MS/MS data in untargeted metabolomics. However, wide isolation windows in DIA-MS generate MS/MS spectra containing a mixed population of fragment ions t...
2018-03-26 | MTBLS417 | MetaboLights
MetabolomicsEvaluation of significant features discovered from different data acquisition modes in mass spectrometry-based untargeted metabolomics

Despite the growing popularity of liquid chromatography-mass spectrometry (LC-MS)-based metabolomics, no study has yet to systematically compare the performance of different data acquisition modes in the discovery of significantly altered metabolic features, which is an important task of untarget...

2020-10-02 | MTBLS1842 | MetaboLights
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