AIMC Topic: Chromatography, High Pressure Liquid

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Fruit-In-Sight: A deep learning-based framework for secondary metabolite class prediction using fruit and leaf images.

PloS one
Fruits produce a wide variety of secondary metabolites of great economic value. Analytical measurement of the metabolites is tedious, time-consuming, and expensive. Additionally, metabolite concentrations vary greatly from tree to tree, making it dif...

Amino acid metabolomics and machine learning-driven assessment of future liver remnant growth after hepatectomy in livers of various backgrounds.

Journal of pharmaceutical and biomedical analysis
Accurate assessment of future liver remnant growth after partial hepatectomy (PH) in patients with different liver backgrounds is a pressing clinical issue. Amino acid (AA) metabolism plays a crucial role in liver regeneration. In this study, we comb...

Prediction of retention data of phenolic compounds by quantitative structure retention relationship models under reverse-phase liquid chromatography.

Journal of chromatography. A
Quantitative Structure-Retention Relationship models were developed to identify phenolic compounds using a typical LC- system, with both UV and MS detection. A new chromatographic method was developed for the separation of fifty-two standard phenolic...

A Support Vector Machine-Assisted Metabolomics Approach for Non-Targeted Screening of Multi-Class Pesticides and Veterinary Drugs in Maize.

Molecules (Basel, Switzerland)
The contamination risks of plant-derived foods due to the co-existence of pesticides and veterinary drugs (P&VDs) have not been fully understood. With an increasing number of unexpected P&VDs illegally added to foods, it is essential to develop a non...

UPLC-Q-TOF-MS/MS combined with machine learning methods for screening quality indicators of Hypericum perforatum L.

Journal of pharmaceutical and biomedical analysis
Hypericum perforatum L. (HPL), also known as St. John's wort, is one of the extensively researched domestically and internationally as a medicinal plant. In this study, non-targeted metabolomics combined with machine learning methods were used to ide...

Research of 2D-COS with metabolomics modifications through deep learning for traceability of wine.

Scientific reports
To tackle the difficulty of extracting features from one-dimensional spectral signals using traditional spectral analysis, a metabolomics analysis method is proposed to locate two-dimensional correlated spectral feature bands and combine it with deep...

Target Cell Extraction and Spectrum-Effect Relationship Coupled with BP Neural Network Classification for Screening Potential Bioactive Components in Ginseng Extract with a Protective Effect against Myocardial Damage.

Molecules (Basel, Switzerland)
Cardiovascular disease has become a common ailment that endangers human health, having garnered widespread attention due to its high prevalence, recurrence rate, and sudden death risk. Ginseng possesses functions such as invigorating vital energy, en...

Identification of Panax notoginseng origin using terahertz precision spectroscopy and neural network algorithm.

Talanta
Panax notoginseng (P. notoginseng), a Chinese herb containing various saponins, benefits immune system in medicines development, which from Wenshan (authentic cultivation) is often counterfeited by others for large demand and limited supply. Here, we...

Naturally occurring caffeic acid phenethyl ester from chestnut honey-based propolis and virtual screening towards DYRK1A.

Natural product research
Neurodegenerative diseases (NDDs) are disorders with dysfunction and ongoing loss of neurons, glial cells and the neural networks in the brain and spinal cord. DYRK1A protein was reported to modulate to the cytoskeletal fraction in human and mouse br...

Identification, synthesis, and characterization of an unprecedented N-(2-carboxyethyl) adduct impurity in an injectable ganirelix formulation.

Journal of peptide science : an official publication of the European Peptide Society
Ganirelix, a peptide-based drug used to treat female infertility, has been in high market demand, which attracted generic formulation. A hitherto unknown impurity of ganirelix was observed in our formulation process, which reached ~0.3% in 6 months a...