AIMC Topic: Chromatography, Liquid
Clear Filters Showing 21 to 30 of 195 articles
QuanFormer: A Transformer-Based Precise Peak Detection and Quantification Tool in LC-MS-Based Metabolomics.
Analytical chemistry
Jan 27, 2025
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...
iDIA-QC: AI-empowered data-independent acquisition mass spectrometry-based quality control.
Nature communications
Jan 21, 2025
Quality control (QC) in mass spectrometry (MS)-based proteomics is mainly based on data-dependent acquisition (DDA) analysis of standard samples. Here, we collect 2754 files acquired by data independent acquisition (DIA) and paired 2638 DDA files fro...
ABCoRT: Retention Time Prediction for Metabolite Identification via Atom-Bond Co-Learning.
Journal of chemical information and modeling
Jan 16, 2025
Liquid chromatography retention time (RT) prediction plays a crucial role in metabolite identification, a challenging and essential task in untargeted metabolomics. Accurate molecular representation is vital for reliable RT prediction. To address thi...
Enhancing lipid identification in LC-HRMS data through machine learning-based retention time prediction.
Journal of chromatography. A
Jan 3, 2025
The comprehensive identification of peaks in untargeted lipidomics using LC-MS/MS remains a significant challenge. Confidence in lipid annotation can be greatly improved by integrating a highly accurate machine learning-based retention time predictio...
LC-MS profiling and cytotoxic activity of Angiopteris helferiana against HepG2 cell line: Molecular insight to investigate anticancer agent.
PloS one
Dec 31, 2024
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...
Uncertainty Quantification and Flagging of Unreliable Predictions in Predicting Mass Spectrometry-Related Properties of Small Molecules Using Machine Learning.
International journal of molecular sciences
Dec 5, 2024
Mass spectral identification (in particular, in metabolomics) can be refined by comparing the observed and predicted properties of molecules, such as chromatographic retention. Significant advancements have been made in predicting these values using ...
Promoting LC-QToF based non-targeted fingerprinting and biomarker selection with machine learning for the discrimination of black tea geographical origin.
Food chemistry
Nov 23, 2024
Traceability and mislabelling of black tea for their geographical origin is known as a major fraud concern of the sector. Discrimination among various geographical indications (GIs) can be challenging due to the complexity of chemical fingerprints in...
Autonomous mobile robots for exploratory synthetic chemistry.
Nature
Nov 6, 2024
Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making. Most autonomous laboratories involve bespoke automated equipment, and reaction outcomes are ofte...
Identification of novel hypertension biomarkers using explainable AI and metabolomics.
Metabolomics : Official journal of the Metabolomic Society
Nov 3, 2024
BACKGROUND: The global incidence of hypertension, a condition of elevated blood pressure, is rising alarmingly. According to the World Health Organization's Qatar Hypertension Profile for 2023, around 33% of adults are affected by hypertension. This ...
Advancing Anticancer Drug Discovery: Leveraging Metabolomics and Machine Learning for Mode of Action Prediction by Pattern Recognition.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
Oct 21, 2024
A bottleneck in the development of new anti-cancer drugs is the recognition of their mode of action (MoA). Metabolomics combined with machine learning allowed to predict MoAs of novel anti-proliferative drug candidates, focusing on human prostate can...
Don't Miss the Future of Medicine
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.
Subscribe NowPopular Topics
- Machine Learning 31964
- Neural Networks, Computer 30201
- Algorithms 27375
- Deep Learning 26880
- Artificial Intelligence 24817
- Robotics 13382
- Image Processing, Computer-Assisted 9730
- Retrospective Studies 9328
- Magnetic Resonance Imaging 6341
- Reproducibility of Results 5670
- Tomography, X-Ray Computed 4863
- Support Vector Machine 4762
- Computational Biology 4328
- Brain 4125
- Computer Simulation 3932
Recent Journals
- Scientific reports 6689
- Sensors (Basel, Switzerland) 4794
- PloS one 4186
- Neural networks : the official journal of the International Neural Network Society 3026
- Computational intelligence and neuroscience 1931
- Computers in biology and medicine 1915
- Annual International Conference of the IEEE Engineering in Medicine and Biology Society. IEEE Engineering in Medicine and Biology Society. Annual International Conference 1686
- Studies in health technology and informatics 1378
- IEEE journal of biomedical and health informatics 1167
- Journal of chemical information and modeling 1059
- Nature communications 1029
- Computer methods and programs in biomedicine 883
- Bioinformatics (Oxford, England) 872
- Journal of medical Internet research 853
- Briefings in bioinformatics 853