Bimetallic nanocolloidal plasmonic array for polyphenol characterization and calibration-free antioxidant capacity evaluation.

A bimetallic plasmonic nanoparticles-based approach for the untargeted evaluation of phenolic compounds (PC)-pattern and antioxidant capacity (AoC) is proposed. The rationale relies on the PC's ability to drive the formation of bimetallic silver/gold nanocolloidal 'probes' with different conformations. Ag/Au bimetallic nanostructures, according to the PCs' amount and class, return characteristic plasmonic and colorimetric tags.

Fingerprinting alkaloids for traceability: Semi-untargeted UHPLC-MS/MS approach in raw lupins as a case study.

Lupin seeds are recognized for their nutritional value and potential health benefits, but they contain also a significant amount of alkaloids, an anti-nutritive class of compounds, which vary significantly in composition within and between species due to environmental factors. In this study, we developed a predictive multi-experiment approach using ultra-high performance liquid chromatography coupled with triple quadrupole with linear ionic trap tandem mass spectrometry (UHPLC-QqQ-LIT-MS/MS) for comprehensive alkaloid profiling and geographical classification of L. samples originating from four different Italian regions.

Accelerating the Screening of Small Peptide Ligands by Combining Peptide-Protein Docking and Machine Learning.

This research introduces a novel pipeline that couples machine learning (ML), and molecular docking for accelerating the process of small peptide ligand screening through the prediction of peptide-protein docking. Eight ML algorithms were analyzed for their potential. Notably, Light Gradient Boosting Machine (LightGBM), despite having comparable F1-score and accuracy to its counterparts, showcased superior computational efficiency.

An electronic nose based on 2D group VI transition metal dichalcogenides/organic compounds sensor array.

Rapid volatile organic compounds (VOCs) detection is a hot topic today; in this framework nanomaterials and their tailorable chemistry offer a plethora of compelling opportunities. In this work, Group VI transition metal dichalcogenides (TMDs, i.e.

Cannabinoid Profile in L. Samples by Means of LC-MRM/IDA/EPI Analysis: A New Approach for Cultivar Classification.

A new multitarget screening procedure for 36 cannabinoids in 12 L. cultivars (hemp) was developed using multiple reaction monitoring (MRM) coupled with an enhanced product ion (EPI) scan in an information-dependent acquisition (IDA) experiment, which can be performed by means of high-performance liquid chromatography-mass spectrometry (HPLC-MS)/MS analysis. The MRM-IDA-EPI experiment was used for the analysis of hemp samples and the identification of the compounds of interest.