AIMC Topic: Chromatography, Liquid

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Unveiling the dark matter of the metabolome: A narrative review of bioinformatics tools for LC-HRMS-based compound annotation.

Talanta
Compound annotation, including the unveiling of dark matter in the metabolomics study represents a pivotal undertaking within the metabolomics field, serving as the linchpin for unraveling the identities and attributes of chemical entities. This narr...

Revisiting In-Gas Transformations of Quinate Conjugates Through the LC-qTOF-MS and Molecular Networking Topology.

Rapid communications in mass spectrometry : RCM
RATIONALE: The emergence of computational metabolomics tools such as molecular networking and machine learning-based platforms like SIRIUS has significantly advanced MS-based metabolomics studies. These tools enable rapid metabolite identification by...

Analytical Data Review on an Artificial Intelligence Platform for Doping Control in Horse Racing.

Analytical chemistry
In the screening of prohibited substances (PS) in horse biological samples with gas chromatography/mass spectrometry (GC/MS) and liquid chromatography/mass spectrometry (LC/MS) for doping control, an enormous number of chromatograms are generated. Re...

Integration of Metabolomics, Lipidomics, and Machine Learning for Developing a Biomarker Panel to Distinguish the Severity of Metabolic-Associated Fatty Liver Disease.

Biomedical chromatography : BMC
Metabolic-associated fatty liver disease (MAFLD), a global health challenge linked to metabolic syndrome, requires accurate severity stratification for clinical management. Current invasive diagnostic methods limit practical implementation. This stud...

Enhancing pyrrolizidine alkaloid separation and detection: LC-MS/MS method development and integration of ion mobility spectrometry into the LC-HRMS workflow.

Journal of chromatography. A
Pyrrolizidine alkaloids (PAs) are plant toxins occurring in different foodstuffs, including teas, herbal infusions and species. Additionally, PAs may be transferred to honey and pollen when honeybees come into contact with contaminated plants. Due to...

PolyCrit: An Online Collaborative Platform for Polymer Characterization.

Journal of chromatography. A
Polymer liquid chromatography at critical conditions (LCCC) is a chromatographic separation condition achieved by carefully balancing the interaction of a polymer with stationary and mobile phases to make the elution time of a polymer in chromatograp...

Reinforcement learning for automated method development in liquid chromatography: insights in the reward scheme and experimental budget selection.

Journal of chromatography. A
Chromatographic problem solving, commonly referred to as method development (MD), is hugely complex, given the many operational parameters that must be optimized and their large effect on the elution times of individual sample compounds. Recently, th...

Application of physics-informed neural networks to predict concentration profiles in gradient liquid chromatography.

Journal of chromatography. A
Chromatography is one of the key methods in the analysis of mixture compositions, in the testing of chemical purity, as well as in the production of highly pure compounds. For this reason, it finds an important place in many industries. Currently, on...

Benzoyl Chloride Derivatization Coupled With Liquid Chromatography-Mass Spectrometry for the Simultaneous Quantification of Molnupiravir and Its Metabolite β-d-N-hydroxycytidine in Human Plasma.

Journal of separation science
A sensitive and efficient method for simultaneous quantifying molnupiravir and its active metabolite β-d-N-hydroxycytidine in human plasma was developed by combining chemical derivatization with liquid chromatography-tandem mass spectrometry. Through...