Research Appraisals
Evidence-based critical appraisals of the latest medical research, systematically evaluated using Oxford CEBM methodology.
Showing 11 appraisals
Journal of advanced research
Machine learning for food flavor prediction and regulation: models, data integration, and future perspectives.
BACKGROUND: Flavor is a central attribute of food quality, shaping consumer preferences and market performance. Traditional evaluation methods, such as sensory panels and basic assays, are often constrained by subjectivity, low throughput, and limited scalability. With the rise of high-throughput technologies and multimodal datasets, machine learning (ML) has emerged as a promising tool for deciphering and regulating complex flavor systems. AIM OF REVIEW: This review examines current flavor detection techniques and the application of ML across diverse domains. It compares supervised learning models (SVM, DT), ensemble algorithms (XGBoost, LightGBM), and deep learning approaches (CNN, ANN). This review also discusses the contribution of three major data dimensions to flavor prediction, as well as future prospects in the field. ML enables precise flavor prediction, compound screening, and real-time process control. To support these tasks, researchers have developed integrated analytical systems that combine electronic nose (E-nose), electronic tongue (E-tongue), gas chromatography-mass spectrometry (GC-MS), and gas chromatography-ion mobility spectrometry (GC-IMS). Ensemble learning and deep learning models show strong performance when handling complex, nonlinear datasets. Explainable artificial intelligence (XAI) tools such as Shapley Additive Explanations (SHAP) improve model transparency by linking predictions to underlying features. ML models further enhance both prediction accuracy and generalizability. Innovations such as attention mechanisms, graph neural networks, and digital twins support dynamic flavor modulation. ML also aids in identifying key flavor compounds and genotype-phenotype relationships, accelerating breeding and formulation. KEY SCIENTIFIC CONCEPTS OF REVIEW: ML is opening up new technological avenues in flavor science, with significant potential to predict and control flavor formation mechanisms, verify product authenticity, and support the targeted design of flavor-active compounds that align with consumer expectations for sensory appeal.
2 July 2026
Read appraisal →ACS sensors
Artificial Raman Expert: Autonomous Spectroscopic Reasoning Driven by Localized Large Language Models
Analytical sciences increasingly require autonomous systems capable of real-time heuristic reasoning and dynamic parameter adaptation. However, current automated laboratory platforms remain largely restricted to rigid synthesis workflows. Here, we introduce the Artificial Raman Expert (ARE), an autonomous AI-driven analytical framework powered by localized, open-source large language models (LLMs) to ensure strict data privacy and reproducibility. By integrating a structured knowledge base (A-Knowhow), ARE internalizes the tacit decision-making logic of seasoned spectroscopists. To ensure safe and scalable deployment, ARE's cognitive and optical reasoning was first validated within a risk-free virtual reality (VR) sandbox before being successfully translated to a physical Raman spectrometer. Across highly complex physicochemical scenarios, ARE demonstrated advanced cognitive capabilities: evaluating the spatial heterogeneity of pharmaceutical samples, performing spectral unmixing to isolate trace narcotics from severe forensic matrix interferences within just 3 analytical cycles, heuristically halting analyses after 8-10 iterations-despite human prompts mandating >30 positions-thereby reducing analytical time and resource consumption by ∼70%. Additionally, ARE conducted constraint-aware parameter tuning, dynamically capping laser exposure at 60 s to optimize signal-to-noise ratios while strictly preventing biological cell phototoxicity. By actively optimizing analytical resources and adapting to noisy data, ARE demonstrates the feasibility of context-aware autonomous spectroscopy. This work provides a foundational proof-of-concept for encoding tacit analytical expertise into AI-driven instrumentation, with potential for broader application across diverse analytical domains.
28 June 2026
Read appraisal →Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Benchmarking spectroscopic-chemometric models for human bloodstain time since deposition in tropical outdoor microenvironments
Reliable estimation of the time since deposition (TSD) of bloodstains remains a key challenge in forensic reconstruction, particularly under realistic outdoor conditions. This study benchmarks visible (Vis) reflectance, attenuated total reflectance-Fourier transform infrared (ATR-FTIR) and micro-Raman spectroscopy, each coupled with partial least squares (PLS) regression and artificial neural networks (ANN), for TSD estimation of human bloodstains aged up to 100 days under naturally fluctuating tropical outdoor microenvironments. Blood from multiple donors was deposited on glass slides and aged under two conditions: open-air exposure and enclosed storage in sealed plastic bags. Spectra were acquired from the outer ring of each stain, preprocessed by standard normal variate transformation and partitioned by donor into training and independent test sets. Vis reflectance primarily tracked haemoglobin chromophore changes via Soret and α/β bands, whereas ATR-FTIR highlighted protein secondary structure and hydration through amide I-III and O-H/N-H stretching features. Micro-Raman spectra emphasised porphyrin breathing and CC stretching modes, together with aromatic amino-acid and amide bands that remained informative even at late ageing stages. Across all techniques, PLS models provided robust quantitative performance (R2P up to 0.98, RMSEP typically ∼5-10 days, RPD > 3), with micro-Raman-PLS giving the highest predictive accuracy and enclosed exposure consistently improving model stability relative to open air. ANN models did not provide systematic advantages over PLS and were more sensitive to condition-specific variance. In the context of previous outdoor ATR-FTIR studies, these results show that established Vis-, ATR-FTIR- and Raman-based chemometric models can deliver competitive TSD estimates when calibrated within clearly defined environmental domains, underscoring the importance of donor-independent and environmental-aware validation for forensic interpretation.
7 June 2026
Read appraisal →Analytica chimica acta
Optimized HSSE-GC-MS and machine learning for forensic gender classification of human scent from clothing
BACKGROUND: Clothes are considered a valuable piece of evidence in forensic investigations because of the underlying information that can be extracted from them. Human scent is one kind of trace evidence that can be extracted from clothes, which can link a specific person or location to the crime. This study optimized a headspace sorptive extraction (HSSE) method coupled with gas chromatography-mass spectrometry in combination with machine learning for objective discrimination of gender from human scent traces on clothing for forensic applications. RESULTS: The HSSE was optimized using the Box-Behnken design and Response Surface Methodology to maximize the Euclidean distance between the total ion sum spectrum (TIS) of two independent samples. The optimized extraction parameters were determined at 100 °C extraction temperature, 180 min extraction time, and 5 × 5 cm cloth dimension at m/z range 101 - 250 which produced an R2 of 0.9874. Method validation demonstrated an acceptable absolute error of 6.60%. Intra- and inter-day precisions were calculated for each m/z from 101 to 250 to remove outliers from the dataset for the multivariate analysis. Using the optimized extraction method, 62 samples were analyzed and the pre-processed TIS from the samples were subjected to various supervised machine learning algorithms. Support vector machine (SVM) and partial least squares-discriminant analysis (PLS-DA) models achieved perfect 100% accuracy for gender classification in both training and test sets. Random forest (RF) and linear discriminant analysis (LDA) also showed high test set accuracies of 93% and 86%, respectively. SIGNIFICANCE: This integrated approach, combining optimized stir bar HSSE-GC-MS with different machine learning algorithms using the TIS untargeted approach, provides a fast and automatic gender classification from human scent traces on clothes that can be used as a rapid screening technique in forensic investigations to narrow down suspect or victim profiles.
22 May 2026
Read appraisal →Analytical chemistry
TPP-Fabricated All-Fiber Nanoforce Sensor with Deep Learning Analysis Enables Ultrasensitive Cancer Cell Mechanophenotyping
Cellular mechanics provide sensitive, quantitative markers of cancer progression, yet routine nanoforce measurements remain constrained by the cost, footprint, and electromagnetic limitations of conventional platforms. Here we report an all-fiber nanoforce sensor (AFNS) that integrates a two-photon-polymerized (TPP) microcantilever on the end facet of a multimode fiber, establishing a compact and robust analytical strategy for ultrasensitive force measurements. The printed structure comprises a rigid base, a ∼2 μm-thick cantilever disk, and a probe tip. Finite-element analysis is employed to estimate the effective spring constant and to optimize mechanical compliance. Force-dependent multimode specklegrams are quantitatively decoded using an EfficientNet-based regression model, enabling highly accurate force readout (R2 = 0.9999; mean absolute error <0.2%). The sensor achieves a force resolution of 0.41 nN and maintains stable analytical performance over 100 repeated loading cycles, representing a rigorous repeatability assessment for this class of fiber-tip force sensors. The analytical capability of the AFNS is validated by quantifying the Young's modulus of polydimethylsiloxane and by mechanically phenotyping A549 and HepG2 cells at different invasion stages, showing strong agreement with atomic force microscopy. With low cost, replaceable probes, and a compact all-fiber configuration, this work provides a scalable analytical methodology for high-precision micro/nano-force characterization and quantitative cellular mechanics assays.
11 May 2026
Read appraisal →Food chemistry
A comprehensive review on wine authentication and traceability: Current issues, solutions and future perspectives
Wine, as a commercially significant and globally consumed beverage, faces persistent challenges regarding authenticity verification and origin traceability, which threaten both consumer interests and market fairness. This paper comprehensively summarizes prevalent types of wine fraud issues and reviews modern analytical techniques including spectroscopy, chromatography, mass spectrometry, and emerging intelligent sensing techniques alongside advanced machine learning approaches for enhancing authentication and traceability of wine. The study highlights recent applications of these methods in verifying wine authenticity and geographical origins, emphasizing their evolving integration. Despite considerable progress, future development should focus on rapid detection, integrating deep learning with traditional analytical techniques, building wine fingerprint database, and leveraging blockchain for supply chain transparency. These measures are crucial to ensure the authenticity and geographical origins of wine, thereby safeguarding the interests of all stakeholders, including consumers and producers.
17 Apr 2026
Read appraisal →Food chemistry
Machine learning-driven flavoromics: Decoding stage-specific volatile compound dynamics and sensory deterioration in stored infant formula
Infant formula (IF) is a vital nutritional source for infants. However, its sensory quality deteriorates during prolonged storage, impacting consumer acceptance. This study investigated the stage-specific sensory deterioration mechanisms and the predictive modeling of IFs during storage by integrating flavoromics, fatty acid dynamics, and machine learning. Quantitative descriptive analysis identified six key attributes driving quality loss, with one-stage IF showing the earliest and most pronounced decline. Volatile compound profiling revealed aldehydes (hexanal, octanal) and ketones as dominant off-flavor markers, correlating with lipid oxidation pathways. Fatty acid analysis showed the degradation of polyunsaturated fatty acids, particularly linoleic and α-linolenic acid, as key drivers of off-flavor generation. Using only six lipid-oxidation-derived volatiles, Random Forest and XGBoost models accurately predicted stage-specific sensory scores (with R2 > 0.85), directly linking fatty acid oxidation to flavor deterioration. This work establishes lipid oxidation as predominant degradation mechanism and provides practical, data-driven tool for shelf-life optimization.
17 Apr 2026
Read appraisal →Journal of chromatography. A
Machine learning-assisted HS-GC-IMS for discrimination and traceability of baby bottles based on volatile fingerprints
Ensuring the safety of food contact materials, particularly baby bottles, is crucial for infant health. In this study, a comprehensive analytical strategy integrating headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) with machine learning-based chemometrics was developed to profile volatile organic compounds (VOCs) and achieve discrimination and traceability of materials and brands among nine baby bottles. A total of 87 VOCs were identified, with aldehydes, esters, alcohols, ketones being the most diverse groups, and aldehydes exhibiting the highest concentrations. Visual representations were established, clearly illustrating the fingerprint profiles of the various baby bottle samples. Unsupervised models, principal component analysis (PCA) and hierarchical cluster analysis (HCA), revealed distinct clustering patterns. In contrast, supervised models, including Orthogonal Partial Least Squares-Discriminant Analysis (OPLS-DA), Decision Tree (DT), Random Forest (RF), and Support Vector Machine (SVM), and deep learning models such as Convolutional Neural Network (CNN) and Transformers, were constructed to predict brand classification. Among them, RF was selected as the optimal model due to its superior performance-utility balance. Key discriminant markers were further determined by integrating the Variable Importance in Projection (VIP) scores from OPLS-DA with the feature importance from the RF model, significantly improving classification efficiency. This research proposes an effective and reliable analytical framework for rapid identification and traceability of baby bottles, offering valuable insights for anti-counterfeiting and safety assurance of food-contact materials.
12 Apr 2026
Read appraisal →Journal of agricultural and food chemistry
From Sensometabolomics to Rapid Analysis and Machine Learning: A Perspective on Modeling Wine Mouthfeel
Wine is an intriguing natural product involving biotransformation of grape constituents and continued chemical evolution during aging. Deep knowledge of the chemistry and sensory properties of wine has been developed, but gaps remain and new challenges emerge. Boundaries continue to be pushed with sensometabolomics used to identify important chemical contributors related to sensory acceptance and product quality. Rapid methods and timely access to results are also paramount for a digitally transformed industry, but masses of data are generated. Machine learning is quickly emerging as a versatile and powerful approach for handling multidimensional data sets and modeling intricate wine phenomena.
10 Apr 2026
Read appraisal →Analytica chimica acta
Point-of-need and portable sensing strategies for quality and safety assessment of Traditional Chinese Medicine products: A critical analytical review.
Sensor technology has emerged as a transformative tool for point-of-need and portable quality control and safety assessment of Traditional Chinese Medicine (TCM) products. Although separation and detection technologies have improved, there is still a strong need to critically evaluate the entire analytical workflow from sample preparation to data interpretation to meet regulatory and routine monitoring requirements. This review critically evaluates the complete analytical workflow, from sample pretreatment to intelligent data interpretation, necessary to bridge the gap between laboratory prototypes and real-world deployment. Additionally, it provides a systematic summary of the mechanisms and applications of common types of sensors, utilising nanomaterials and molecular recognition elements to overcome the specific challenge of complex TCM matrices. A particular focus is placed on the emerging roles of Artificial Intelligence (AI) and Machine Learning (ML) in resolving high-dimensional spectral data and enhancing pattern recognition accuracy. Furthermore, we critically analyze current bottlenecks, including matrix interference, the lack of standardized validation protocols, and the reliability of portable devices in uncontrolled environments. Future directions are highlighted towards the development of self-validating, cloud-integrated (IoT), and eco-friendly sensing systems, aiming to support the global standardization and safety assurance of TCM products.
9 Apr 2026
Read appraisal →Analytical chemistry
Multicomponent Simultaneous Identification Network (MSINet): An Advanced Deep Learning Model for Boosting Multiplex SERS Detection in Untreated Real Samples
Surface-enhanced Raman spectroscopy (SERS) represents unique advantages for on-site analysis due to its high sensitivity, high specificity, and applicability to gaseous, liquid, and solid samples. However, the complex and unknown components in matrices, as well as competitive adsorptions between targets, will cause signal fluctuation and spectral overlap, which make it challenging to detect multiple targets in untreated real samples. Herein, we designed a deep learning model named the multicomponent simultaneous identification network (MSINet) for analyzing the SERS spectra of untreated samples and output qualitative and content evaluation results of multiple inside targets. The hierarchical feature extraction and multiple feature integration made MSINet robust to signal fluctuations and spectral overlaps while requiring only a small amount of training to quantify target contents in any samples due to its threshold judgment rule. Using the MSINet-assisted SERS detection scheme, the presence and content levels of multiple UV absorbers in seawater, food additives in ready-to-drink cocktails, and biomarkers in human serum could all be determined with ≥0.90 accuracy when facing testing databases. But in contrast, the accuracy in evaluating the target contents in the above untreated samples by the standard curve method was as low as 0.05. The powerful ability to process spectral data, an easy-to-use graphical user interface, and "zero" extra cost make MSINet a universal tool to assist arbitrary SERS sensors in performing high-throughput detection of real samples, leading to great potential in on-site analysis.
8 Apr 2026
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