RSC Advances  

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Chemometrics articles published in the last 6 months

30 items - Showing page 1 of 2
Open Access Paper

Physicochemical, antibacterial and aromatic qualities of herbaceous peony (Paeonia lactiflora pall) tea with different varieties

The aim of this study was to evaluate the effect of five varieties on the quality of herbaceous peony tea.

Graphical abstract: Physicochemical, antibacterial and aromatic qualities of herbaceous peony (Paeonia lactiflora pall) tea with different varieties
Open Access Paper

Harnessing the power of natural deep eutectic solvents (choline chloride/sucrose) and polypropylene glycol in the formation of aqueous biphasic systems and the application of these systems in drug extraction

In recent times, there has been considerable interest in utilizing aqueous biphasic systems (ABSs) containing natural deep eutectic solvents (NADESs) for the extraction of various substances.

Graphical abstract: Harnessing the power of natural deep eutectic solvents (choline chloride/sucrose) and polypropylene glycol in the formation of aqueous biphasic systems and the application of these systems in drug extraction
Open Access Paper

Quantitative analysis of the illegal addition of Atenolol in Panax notoginseng based on NIR–MIR spectral data fusion and calibration transfer

To address the issue of the common illegal addition of Atenolol in Panax notoginseng, we propose an approach that realizes multivariate calibration transfer between different particle sizes based on spectral data fusion.

Graphical abstract: Quantitative analysis of the illegal addition of Atenolol in Panax notoginseng based on NIR–MIR spectral data fusion and calibration transfer
Open Access Review Article

Skin emitted volatiles analysis for noninvasive diagnosis: the current advances in sample preparation techniques for biomedical application

Analytical technique for monitoring skin-emitted metabolites to diagnose diseases.

Graphical abstract: Skin emitted volatiles analysis for noninvasive diagnosis: the current advances in sample preparation techniques for biomedical application
From the themed collection: 2024 Reviews in RSC Advances
Open Access Paper

LC-MS/DIA-based strategy for comprehensive flavonoid profiling: an Ocotea spp. applicability case

A user-friendly LC-MS data-independent acquisition-based strategy using open software for access to the flavonoid content of complex mixtures.

Graphical abstract: LC-MS/DIA-based strategy for comprehensive flavonoid profiling: an Ocotea spp. applicability case
Open Access Paper

Switch-on near infrared emission in albumin behind dark fabric: toward application in forensic latent bloodstain detection

Near infrared switch-on emission of SO3C7 in albumin allows imaging behind dark fabric which can inhibit latent blood stain detection.

Graphical abstract: Switch-on near infrared emission in albumin behind dark fabric: toward application in forensic latent bloodstain detection
Open Access Review Article

Photocatalytic degradation of drugs and dyes using a maching learning approach

The waste management industry uses an increasing number of mathematical prediction models to accurately forecast the behavior of organic pollutants during catalytic degradation.

Graphical abstract: Photocatalytic degradation of drugs and dyes using a maching learning approach
From the themed collection: 2024 Reviews in RSC Advances
Open Access Paper

Surface-enhanced Raman spectroscopy for characterization of filtrates of blood serum samples from patients with tuberculosis obtained by 50 kDa filtration devices

SERS analysis of filtrate portions of blood serum samples of tuberculosis patients obtained by centrifugal filtration utilizing 50 kDa devices.

Graphical abstract: Surface-enhanced Raman spectroscopy for characterization of filtrates of blood serum samples from patients with tuberculosis obtained by 50 kDa filtration devices
Open Access Paper

Spectraformer: deep learning model for grain spectral qualitative analysis based on transformer structure

This study used portable near-infrared spectroscopy and various preprocessing techniques to explore universal methods. The spectraformer model showed superior performance among the compared machine learning models.

Graphical abstract: Spectraformer: deep learning model for grain spectral qualitative analysis based on transformer structure
Open Access Paper

QSAR models for the ozonation of diverse volatile organic compounds at different temperatures

This study aims to develop reliable QSAR models for 149 VOCs across a broad temperature range. The models were constructed based on the combination of SMILES and temperature as an experimental condition, namely as quasi-SMILES.

Graphical abstract: QSAR models for the ozonation of diverse volatile organic compounds at different temperatures
Open Access Paper

Integrated resonance Rayleigh scattering approach utilizing Box–Behnken experimental design for the facile quantification of prucalopride in pharmaceutical tablets and human urine with sustainability assessment

Enhancement of the resonance Rayleigh scattering of eosin Y upon complex formation with prucalopride (PCP).

Graphical abstract: Integrated resonance Rayleigh scattering approach utilizing Box–Behnken experimental design for the facile quantification of prucalopride in pharmaceutical tablets and human urine with sustainability assessment
Open Access Paper

Making wood inspection easier: FTIR spectroscopy and machine learning for Brazilian native commercial wood species identification

Sawdust molecular spectra are used as input data for the machine-learning algorithm to classify/identify different wood species.

Graphical abstract: Making wood inspection easier: FTIR spectroscopy and machine learning for Brazilian native commercial wood species identification
Open Access Paper

Surface-enhanced Raman spectroscopy for studying the interaction of organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(I) hexafluorophosphate (V) with the biofilm of Escherichia coli

SERS study of interaction of organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(I) hexafluorophosphate (V) with the biofilm of Escherichia coli.

Graphical abstract: Surface-enhanced Raman spectroscopy for studying the interaction of organometallic compound bis(1,3-dihexylimidazole-2-yl) silver(i) hexafluorophosphate (v) with the biofilm of Escherichia coli
Open Access Review Article

Recent reports on the sensing strategy and the On-site detection of illegal drugs

In this review, works on the on-site detection of illegal drugs in recent years are summarised and discussed, most of which were published within the past five years.

Graphical abstract: Recent reports on the sensing strategy and the On-site detection of illegal drugs
From the themed collection: 2024 Reviews in RSC Advances
Open Access Paper

Sensitive Cr3+ sensor based on novel poly(luminol-co-1,8-diaminonaphthalene)/CeO2/MWCNTs nanocomposites

In this study, PLim-DAN was synthesized and subsequently modified with MWCNTs and CeO2 NPs. The electroactivity of the developed nanocomposites was tested as an electrochemical sensor to measure the concentration of Cr3+ ions in phosphate buffers.

Graphical abstract: Sensitive Cr3+ sensor based on novel poly(luminol-co-1,8-diaminonaphthalene)/CeO2/MWCNTs nanocomposites
Open Access Paper

Use of Raman spectroscopy to study rat lung tissues for distinguishing asphyxia from sudden cardiac death

Determining asphyxia as the cause of death is difficult, but Raman spectroscopy combined with machine learning may serve as a simple and promising approach.

Graphical abstract: Use of Raman spectroscopy to study rat lung tissues for distinguishing asphyxia from sudden cardiac death
Open Access Paper

Surface-enhanced Raman spectroscopy for the characterization of bacterial pellets of Staphylococcus aureus infected by bacteriophage

SERS with silver nanoparticles analyzes effects of Siphoviridae bacteriophages on bacteria (Staphylococcus aureus), providing insights into phage-bacteria interactions.

Graphical abstract: Surface-enhanced Raman spectroscopy for the characterization of bacterial pellets of Staphylococcus aureus infected by bacteriophage
Open Access Paper

Effective correction of dissolved organic carbon interference in nitrate detection using ultraviolet spectroscopy combined with the equivalent concentration offset method

A simple and rapid method for DOC interference correction based on an equivalent concentration offset method was proposed to address the challenging issue of DOC interference in nitrate detection in aquatic environments.

Graphical abstract: Effective correction of dissolved organic carbon interference in nitrate detection using ultraviolet spectroscopy combined with the equivalent concentration offset method
Open Access Paper

MolToxPred: small molecule toxicity prediction using machine learning approach

Machine learning-powered in silico prediction of small molecule toxicity: a stacked model approach.

Graphical abstract: MolToxPred: small molecule toxicity prediction using machine learning approach
Open Access Paper

Rapid deterioration in buried leather: archaeological implications

Understanding archaeological leather degradation helps inform economies, crafts, and technologies of historic communities.

Graphical abstract: Rapid deterioration in buried leather: archaeological implications
Open Access Paper

Complete characterization of RNA biomarker fingerprints using a multi-modal ATR-FTIR and SERS approach for label-free early breast cancer diagnosis

With the multi-modal approach combining ATR-FTIR and SERS, we achieved an extended spectral range for molecular fingerprint detection of RNA biomarkers. Machine learning results shows 91.6% blind test accuracy for label-free breast cancer diagnosis.

Graphical abstract: Complete characterization of RNA biomarker fingerprints using a multi-modal ATR-FTIR and SERS approach for label-free early breast cancer diagnosis
Open Access Paper

A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers

A simple and reliable QSPR model for the retention indices (RIs) of 273 identified volatile organic compounds (VOCs) of different types of pepper was developed with CORAL software. The proposed theoretical model is applied to estimate the retention indices (RIs) of new VOCs.

Graphical abstract: A simple and reliable QSPR model for prediction of chromatography retention indices of volatile organic compounds in peppers
Open Access Paper

One-drop chemosensing of dapoxetine hydrochloride using opto-analysis by multi-channel μPAD decorated silver nanoparticles: introducing a paper-based microfluidic portable device/sensor toward naked-eye pharmaceutical analysis by lab-on-paper technology

Dapoxetine (DPX) belongs to the selective serotonin reuptake inhibitor (SSRI) class and functions by blocking the serotonin transporter and increasing serotonin activity, thereby delaying ejaculation.

Graphical abstract: One-drop chemosensing of dapoxetine hydrochloride using opto-analysis by multi-channel μPAD decorated silver nanoparticles: introducing a paper-based microfluidic portable device/sensor toward naked-eye pharmaceutical analysis by lab-on-paper technology
Open Access Paper

Determination of phenolic compounds in water using a multivariate statistical analysis method combined with three-dimensional fluorescence spectroscopy

Phenolic compounds are toxic chemical pollutants present in water.

Graphical abstract: Determination of phenolic compounds in water using a multivariate statistical analysis method combined with three-dimensional fluorescence spectroscopy
Open Access Paper

Influence of barium substitution on the physical, thermal, optical and luminescence properties of Sm3+-doped metaphosphate glasses for reddish orange light applications

Our present study focuses on examining the thermal, structural and luminescent characteristics of barium and samarium oxide additions on metaphosphate glasses. Results indicate the current glasses may be a good candidate for displaying colours or visible lasers in the red-orange spectral region.

Graphical abstract: Influence of barium substitution on the physical, thermal, optical and luminescence properties of Sm3+-doped metaphosphate glasses for reddish orange light applications
30 items - Showing page 1 of 2

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