AI Medical Compendium Topic

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Spectrometry, Mass, Electrospray Ionization

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Defining the biomarkers in anti-MRSA fractions of soil Streptomycetes by multivariate analysis.

Antonie van Leeuwenhoek
Methicillin-resistant Staphylococcus aureus (MRSA) is one of the most alarming antibiotic-resistant pathogens causing nosocomial and community-acquired infections. Actinomycetes, particularly Streptomycetes, have historically been a major source of n...

Optimization of polyphenols extraction by deep eutectic solvent from broccoli stem and characterization of their composition and antioxidative effects.

Scientific reports
Broccoli stem is known to possess abundant polyphenols. To efficiently extract polyphenols from broccoli stems, we herein describe an updated deep eutectic solvent extraction (DESE) method. Response surface modeling was utilized for optimization of t...

CPred: Charge State Prediction for Modified and Unmodified Peptides in Electrospray Ionization.

Analytical chemistry
The mass-to-charge ratio serves as a critical parameter in peptide identification via mass spectrometry, enabling the precise determination of peptide masses and facilitating their differentiation based on unique charge characteristics, especially wh...

Decoding the impact of neighboring amino acids on ESI-MS intensity output through deep learning.

Journal of proteomics
Peptide-level quantification using mass spectrometry (MS) is no trivial task as the physicochemical properties affect both response and detectability. The specific amino acid (AA) sequence affects these properties, however the connection between sequ...

Predicting Peptide Ionization Efficiencies for Electrospray Ionization Mass Spectrometry Using Machine Learning.

Journal of the American Society for Mass Spectrometry
Mass spectrometry (MS) is inherently an information-rich technique. In this era of big data, label-free MS quantification for nontargeted studies has gained increasing popularity, especially for complex systems. One of the cornerstones of successful ...

Advanced Mass-Spectra-Based Machine Learning for Predicting the Toxicity of Traditional Chinese Medicines.

Analytical chemistry
Traditional Chinese medicine (TCM) has been a cornerstone of health care for centuries, valued for its preventive and therapeutic properties. However, recent decades have revealed significant toxicological concerns associated with TCMs due to their c...

Mass Spectrometry Imaging for Spatial Ingredient Classification in Plant-Based Food.

Journal of the American Society for Mass Spectrometry
Mass spectrometry imaging (MSI) techniques enable the generation of molecular maps from complex and heterogeneous matrices. A burger patty, whether plant-based or meat-based, represents one such complex matrix where studying the spatial distribution ...

Diagnostic Accuracy of Ambient Mass Spectrometry with Blood Plasma in a Murine Glioma Model Using Machine Learning.

World neurosurgery
OBJECTIVE: Malignant glioma progresses rapidly and shows poor prognosis, but clinically applicable blood plasma-based biochemical tumor markers remain lacking. This study aimed to develop a diagnostic system using probe electrospray ionization mass s...

Rapid metabolic profiling and authentication of Cordyceps using ambient ionization mass spectrometry and machine learning.

Analytical and bioanalytical chemistry
Cordyceps sinensis, a symbiotic organism formed between a fungus and an insect, is celebrated for its substantial medicinal benefits and economic significance in traditional Chinese medicine. However, the market for Cordyceps sinensis is rife with co...

Toward Machine Learning Electrospray Ionization Sensitivity Prediction for Semiquantitative Lipidomics in Stem Cells.

Journal of chemical information and modeling
Specificity, sensitivity, and high metabolite coverage make mass spectrometry (MS) one of the most valuable tools in metabolomics and lipidomics. However, translation of metabolomics MS methods to multiyear studies conducted across multiple batches i...