Enhancing Metabolome Annotation by Electron Impact Excitation of Ions from Organics-Molecular Networking
Liquid chromatography–high-resolution mass spectrometry (LC–HRMS) is widely used in
untargeted metabolomics, but large-scale and high-accuracy metabolite annotation remains …
untargeted metabolomics, but large-scale and high-accuracy metabolite annotation remains …
eRah: a computational tool integrating spectral deconvolution and alignment with quantification and identification of metabolites in GC/MS-based metabolomics
Gas chromatography coupled to mass spectrometry (GC/MS) has been a long-standing
approach used for identifying small molecules due to the highly reproducible ionization …
approach used for identifying small molecules due to the highly reproducible ionization …
Creating a reliable mass spectral–retention time library for all ion fragmentation-based metabolomics
I Tada, H Tsugawa, I Meister, P Zhang, R Shu… - Metabolites, 2019 - mdpi.com
Accurate metabolite identification remains one of the primary challenges in a metabolomics
study. A reliable chemical spectral library increases the confidence in annotation, and the …
study. A reliable chemical spectral library increases the confidence in annotation, and the …
Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
The metabolome includes not just known but also unknown metabolites; however,
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
metabolite annotation remains the bottleneck in untargeted metabolomics. Ion mobility …
Energy resolved mass spectrometry for interoperable non-resonant collisional spectra in metabolomics
A Hueber, H Kulyk, A Damont, E Nicol… - Journal of the …, 2024 - ACS Publications
In untargeted metabolomics, the unambiguous identification of metabolites remains a major
challenge. This requires high-quality spectral libraries for reliable metabolite identification …
challenge. This requires high-quality spectral libraries for reliable metabolite identification …
Ion annotation-assisted analysis of LC-MS based metabolomic experiment
Background Analysis of multiple LC-MS based metabolomic studies is carried out to
determine overlaps and differences among various experiments. For example, in large …
determine overlaps and differences among various experiments. For example, in large …
Ion trace detection algorithm to extract pure ion chromatograms to improve untargeted peak detection quality for liquid chromatography/time-of-flight mass …
Able to detect known and unknown metabolites, untargeted metabolomics has shown great
potential in identifying novel biomarkers. However, elucidating all possible liquid …
potential in identifying novel biomarkers. However, elucidating all possible liquid …
[HTML][HTML] Minimizing ion competition boosts volatile metabolome coverage by secondary electrospray ionization orbitrap mass spectrometry
Secondary electrospray ionization high-resolution mass spectrometry (SESI-HRMS) is an
emerging technique for the detection of volatile metabolites. However, sensitivity and …
emerging technique for the detection of volatile metabolites. However, sensitivity and …
Automated annotation and evaluation of in-source mass spectra in GC/atmospheric pressure chemical ionization-MS-based metabolomics
C Jaeger, F Hoffmann, CA Schmitt, J Lisec - Analytical chemistry, 2016 - ACS Publications
Gas chromatography using atmospheric pressure chemical ionization coupled to mass
spectrometry (GC/APCI-MS) is an emerging metabolomics platform, providing much …
spectrometry (GC/APCI-MS) is an emerging metabolomics platform, providing much …
A new strategy for MS/MS data acquisition applying multiple data dependent experiments on Orbitrap mass spectrometers in non-targeted metabolomic applications
G Mullard, JW Allwood, R Weber, M Brown, P Begley… - Metabolomics, 2015 - Springer
The annotation and identification of metabolites is a current bottleneck in non-targeted
metabolomics studies. Although accurate measurement of m/z is applied routinely in UPLC …
metabolomics studies. Although accurate measurement of m/z is applied routinely in UPLC …