AIMC Topic: Chromatography, High Pressure Liquid

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Towards compound identification of synthetic opioids in nontargeted screening using machine learning techniques.

Drug testing and analysis
The constant evolution of the illicit drug market makes the identification of unknown compounds problematic. Obtaining certified reference materials for a broad array of new analogues can be difficult and cost prohibitive. Machine learning provides a...

Free amino acids in African indigenous vegetables: Analysis with improved hydrophilic interaction ultra-high performance liquid chromatography tandem mass spectrometry and interactive machine learning.

Journal of chromatography. A
A hydrophilic interaction (HILIC) ultra-high performance liquid chromatography (UHPLC) with triple quadrupole tandem mass spectrometry (MS/MS) method was developed and validated for the quantification of 21 free amino acids (AAs). Compared to publish...

Weissella cibaria EIR/P2-derived exopolysaccharide: A novel alternative to conventional biomaterials targeting periodontal regeneration.

International journal of biological macromolecules
Healing and regeneration of periodontium are considered as a complex physiological process. Therefore, treatments need to be addressed with highly effective components modulating the multiple pathways. In this study, exopolysaccharide (EPS) produced ...

MSpectraAI: a powerful platform for deciphering proteome profiling of multi-tumor mass spectrometry data by using deep neural networks.

BMC bioinformatics
BACKGROUND: Mass spectrometry (MS) has become a promising analytical technique to acquire proteomics information for the characterization of biological samples. Nevertheless, most studies focus on the final proteins identified through a suite of algo...

Exploration of chemical markers using a metabolomics strategy and machine learning to study the different origins of Ixeris denticulata (Houtt.) Stebb.

Food chemistry
As a generally edible plant, Ixeris denticulata (Houtt.) Stebb is widely distributed in China. Its medicinal value has attracted much attention in recent years. However, the chemical markers that cause quality and taste differences in I. denticulata ...

ChemOS: An orchestration software to democratize autonomous discovery.

PloS one
The current Edisonian approach to discovery requires up to two decades of fundamental and applied research for materials technologies to reach the market. Such a slow and capital-intensive turnaround calls for disruptive strategies to expedite innova...

Ionic Liquid-Based Ultrasonic-Assisted Extraction Coupled with HPLC and Artificial Neural Network Analysis for .

Molecules (Basel, Switzerland)
is widely used in traditional Chinese medicine (TCM). Ganoderic acid A and D are the main bioactive components with anticancer effects in . To obtain the maximum content of two compounds from , a novel extraction method, an ionic liquid-based ultras...

Machine Learning Classifies Core and Outer Fucosylation of N-Glycoproteins Using Mass Spectrometry.

Scientific reports
Protein glycosylation is known to be involved in biological progresses such as cell recognition, growth, differentiation, and apoptosis. Fucosylation of glycoproteins plays an important role for structural stability and function of N-linked glycoprot...

Robotic automation of a UHPLC/MS-MS method profiling one-carbon metabolites, amino acids, and precursors in plasma.

Analytical biochemistry
Amino acids (AAs) and one-carbon (1-C) metabolism compounds are involved in a range of key metabolic pathways, and mediate numerous health and disease processes in the human body. Previous assays have quantified a limited selection of these compounds...