AIMC Topic: Liquid Chromatography-Mass Spectrometry

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Machine Learning-Based Bioactivity Classification of Natural Products Using LC-MS/MS Metabolomics.

Journal of natural products
The rediscovery of known drug classes represents a major challenge in natural products drug discovery. Compound rediscovery inhibits the ability of researchers to explore novel natural products and wastes significant amounts of time and resources. Th...

QuanFormer: A Transformer-Based Precise Peak Detection and Quantification Tool in LC-MS-Based Metabolomics.

Analytical chemistry
In metabolomic analysis based on liquid chromatography coupled with mass spectrometry, detecting and quantifying intricate objects is a massive job. Current peak picking methods still cause high rates of incorrectly picked peaks to influence the reli...

LC-MS profiling and cytotoxic activity of Angiopteris helferiana against HepG2 cell line: Molecular insight to investigate anticancer agent.

PloS one
Liver cancer is one of the most prevalent malignant diseases in humans and the second leading cause of cancer-related mortality globally. Angiopteris helferiana was mentioned as a possible anticancer herb according to ethnomedicinal applications. How...

Metabolomic profiling of dengue infection: unraveling molecular signatures by LC-MS/MS and machine learning models.

Metabolomics : Official journal of the Metabolomic Society
BACKGROUND & OBJECTIVE: The progression of dengue fever to severe dengue (SD) is a major public health concern that impairs the capacity of the medical system to predict and treat dengue patients. Hence, the present study used a metabolomic approach ...

Application of untargeted liquid chromatography-mass spectrometry to routine analysis of food using three-dimensional bucketing and machine learning.

Scientific reports
For the detection of food adulteration, sensitive and reproducible analytical methods are required. Liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS) is a highly sensitive method that can be used to obtain analytical finger...

Discovery of urinary biosignatures for tuberculosis and nontuberculous mycobacteria classification using metabolomics and machine learning.

Scientific reports
Nontuberculous mycobacteria (NTM) infection diagnosis remains a challenge due to its overlapping clinical symptoms with tuberculosis (TB), leading to inappropriate treatment. Herein, we employed noninvasive metabolic phenotyping coupled with comprehe...

BERNN: Enhancing classification of Liquid Chromatography Mass Spectrometry data with batch effect removal neural networks.

Nature communications
Liquid Chromatography Mass Spectrometry (LC-MS) is a powerful method for profiling complex biological samples. However, batch effects typically arise from differences in sample processing protocols, experimental conditions, and data acquisition techn...

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...

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...