[HTML][HTML] Software tools and approaches for compound identification of LC-MS/MS data in metabolomics
The annotation of small molecules remains a major challenge in untargeted mass
spectrometry-based metabolomics. We here critically discuss structured elucidation …
spectrometry-based metabolomics. We here critically discuss structured elucidation …
[HTML][HTML] Lipidomics from sample preparation to data analysis: a primer
T Züllig, M Trötzmüller, HC Köfeler - Analytical and bioanalytical chemistry, 2020 - Springer
Lipids are amongst the most important organic compounds in living organisms, where they
serve as building blocks for cellular membranes as well as energy storage and signaling …
serve as building blocks for cellular membranes as well as energy storage and signaling …
[HTML][HTML] 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 …
Machine learning meets omics: applications and perspectives
The innovation of biotechnologies has allowed the accumulation of omics data at an
alarming rate, thus introducing the era of 'big data'. Extracting inherent valuable knowledge …
alarming rate, thus introducing the era of 'big data'. Extracting inherent valuable knowledge …
Ion mobility mass spectrometry in the omics era: Challenges and opportunities for metabolomics and lipidomics
G Paglia, AJ Smith, G Astarita - Mass Spectrometry Reviews, 2022 - Wiley Online Library
Researchers worldwide are taking advantage of novel, commercially available,
technologies, such as ion mobility mass spectrometry (IM‐MS), for metabolomics and …
technologies, such as ion mobility mass spectrometry (IM‐MS), for metabolomics and …
Advanced analytical and informatic strategies for metabolite annotation in untargeted metabolomics
Liquid chromatography–mass spectrometry (LC–MS)-based untargeted metabolomics is
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
constantly challenged by large-scale and unambiguous metabolite annotation in complex …
[HTML][HTML] Ion mobility spectrometry in food analysis: Principles, current applications and future trends
M Hernández-Mesa, D Ropartz, AM García-Campaña… - Molecules, 2019 - mdpi.com
In the last decade, ion mobility spectrometry (IMS) has reemerged as an analytical
separation technique, especially due to the commercialization of ion mobility mass …
separation technique, especially due to the commercialization of ion mobility mass …
Predicting ion mobility collision cross-sections using a deep neural network: DeepCCS
Untargeted metabolomic measurements using mass spectrometry are a powerful tool for
uncovering new small molecules with environmental and biological importance. The small …
uncovering new small molecules with environmental and biological importance. The small …
AllCCS2: Curation of ion mobility collision cross-section atlas for small molecules using comprehensive molecular representations
H Zhang, M Luo, H Wang, F Ren, Y Yin… - Analytical …, 2023 - ACS Publications
The development of ion mobility–mass spectrometry (IM–MS) has revolutionized the
analysis of small molecules, such as metabolomics, lipidomics, and exposome studies. The …
analysis of small molecules, such as metabolomics, lipidomics, and exposome studies. The …
CCS Predictor 2.0: An open-source jupyter notebook tool for filtering out false positives in metabolomics
Metabolite annotation continues to be the widely accepted bottleneck in nontargeted
metabolomics workflows. Annotation of metabolites typically relies on a combination of high …
metabolomics workflows. Annotation of metabolites typically relies on a combination of high …