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Complex Mixtures

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Extraction Optimization, Composition Analysis, and Antioxidation Evaluation of Polysaccharides from White Jelly Mushroom, Tremella fuciformis (Tremellomycetes).

International journal of medicinal mushrooms
We investigated the sonication-assisted extraction (SAE) conditions of Tremella fuciformis polysaccharides. Single-factor experiments showed that the optimal sonication intensity was 6 W/cm2; the other SAE conditions were further optimized using resp...

Prediction of bioavailability and toxicity of complex chemical mixtures through machine learning models.

Chemosphere
Empirical data from a 6-month mesocosms experiment were used to assess the ability and performance of two machine learning (ML) models, including artificial neural network (NN) and random forest (RF), to predict temporal bioavailability changes of co...

Application of the SeDeM Expert System in Studies for Direct Compression Suitability on Mixture of Rhodiola Extract and an Excipient.

AAPS PharmSciTech
The SeDeM expert system is used to reveal direct compression (DC) suitability of the active ingredients and excipients in preformulation. In this study, the system was used to predict compressibility of rhodiola extract (RhE) and its mixture with exc...

Machine Vision Methods, Natural Language Processing, and Machine Learning Algorithms for Automated Dispersion Plot Analysis and Chemical Identification from Complex Mixtures.

Analytical chemistry
Gas-phase trace chemical detection techniques such as ion mobility spectrometry (IMS) and differential mobility spectrometry (DMS) can be used in many settings, such as evaluating the health condition of patients or detecting explosives at airports. ...

Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra.

Faraday discussions
Complex metabolite mixtures are challenging to unravel. Mass spectrometry (MS) is a widely used and sensitive technique for obtaining structural information of complex mixtures. However, just knowing the molecular masses of the mixture's constituents...

Identification of Specific Substances in the FAIMS Spectra of Complex Mixtures Using Deep Learning.

Sensors (Basel, Switzerland)
High-field asymmetric ion mobility spectrometry (FAIMS) spectra of single chemicals are easy to interpret but identifying specific chemicals within complex mixtures is difficult. This paper demonstrates that the FAIMS system can detect specific chemi...

Image learning to accurately identify complex mixture components.

The Analyst
The study of complex mixtures is very important for exploring the evolution of natural phenomena, but the complexity of the mixtures greatly increases the difficulty of material information extraction. Image perception-based machine-learning techniqu...

Machine Learning Data Augmentation as a Tool to Enhance Quantitative Composition-Activity Relationships of Complex Mixtures. A New Application to Dissect the Role of Main Chemical Components in Bioactive Essential Oils.

Molecules (Basel, Switzerland)
Scientific investigation on essential oils composition and the related biological profile are continuously growing. Nevertheless, only a few studies have been performed on the relationships between chemical composition and biological data. Herein, th...

Machine learning-assisted non-target analysis of a highly complex mixture of possible toxic unsymmetrical dimethylhydrazine transformation products with chromatography-mass spectrometry.

Chemosphere
Unsymmetrical dimethylhydrazine (UDMH) is a toxic and environmentally hostile compound that was massively introduced to the environment during previous decades due to its use in the space and rocket industry. The compound forms multiple transformatio...

MS2Query: reliable and scalable MS mass spectra-based analogue search.

Nature communications
Metabolomics-driven discoveries of biological samples remain hampered by the grand challenge of metabolite annotation and identification. Only few metabolites have an annotated spectrum in spectral libraries; hence, searching only for exact library m...