Uncovering the Counterfeit: A study of whiskey authenticity through volatile organic compound fingerprinting, aroma and color sensory analysis.

This study presents a method employing gas chromatography coupled with mass spectrometry and headspace solid-phase microextraction (HS-SPME-GC-MS), supplemented with chemometrics (Soft independent modelling of class analogies - SIMCA), to analyze volatile organic compound (VOCs) profiles in suspect whiskey samples. Furthermore, a sensory analysis of aroma and color was conducted with a panel of 52 non-trained volunteers to evaluate their ability to discriminate and preference for counterfeit whiskeys. The HS-SPME-GC-MS method successfully distinguished 41 seized samples from authentic beverages. Interestingly, sensory analysis revealed that panelists could differentiate between counterfeit and authentic samples with a reference standard but did not consistently show a preference for aroma. In some cases, there was even a preference for the color of counterfeit whiskeys. The findings suggest that sensorial tests alone may not effectively distinguish counterfeit from authentic whiskeys, especially for non-expert consumers, highlighting the need for analytical instrumentation methods in fraud detection.

Untargeted lipidomic analysis of plasma from obese women submitted to combined physical exercise.

This study aimed to determine the changes of lipidome in obese women undergoing combined physical exercise training. Fourteen adult women with obesity (mean BMI and age, 33 kg/m2 and 34 ± 5 years), were submitted to combined physical training (aerobic and strength exercises, alternately, 55 min at 75-90% of the maximum heart rate, 3 times a week) for 8 weeks. All participants were evaluated before and after the training intervention for lipidome, anthropometric measurements, muscle strength, and maximum oxygen consumption (VO2max). Untargeted liquid chromatography-mass spectrometry analyses allowed the identification of 1252 variables, of which 160 were significant (p < 0.05), and 61 were identified as molecular species of lipids. Volcano plot analysis revealed LPC(16:0p), LPC(18:0p), LPC(20:2), and arachidonic acid upregulated and PC(38:1p), PC(40:4), PC(40:4p) downregulated after combined physical exercise. From the results of the overall Principal component analysis (PCA), the major finding was SM(d18:1/20:0), arachidonic acid, and PC(40:6) species. Other changes included a reduction in waist circumference (Δ = - 2 cm) (p < 0.05), with no weight loss. In conclusion, 8-week of combined exercise training in obese women brought changes in different classes of lipids. This study provides further information to understand the effect of combined physical exercise on lipids related to obesity.

Can a spontaneous smile invalidate facial identification by photo-anthropometry?

PURPOSE: Using images in the facial image comparison process poses a challenge for forensic experts due to limitations such as the presence of facial expressions. The aims of this study were to analyze how morphometric changes in the face during a spontaneous smile influence the facial image comparison process and to evaluate the reproducibility of measurements obtained by digital stereophotogrammetry in these situations. MATERIALS AND METHODS: Three examiners used digital stereophotogrammetry to obtain 3-dimensional images of the faces of 10 female participants (aged between 23 and 45 years). Photographs of the participants' faces were captured with their faces at rest (group 1) and with a spontaneous smile (group 2), resulting in a total of 60 3-dimensional images. The digital stereophotogrammetry device obtained the images with a 3.5-ms capture time, which prevented undesirable movements of the participants. Linear measurements between facial landmarks were made, in units of millimeters, and the data were subjected to multivariate and univariate statistical analyses using Pirouette® version 4.5 (InfoMetrix Inc., Woodinville, WA, USA) and Microsoft Excel® (Microsoft Corp., Redmond, WA, USA), respectively. RESULTS: The measurements that most strongly influenced the separation of the groups were related to the labial/buccal region. In general, the data showed low standard deviations, which differed by less than 10% from the measured mean values, demonstrating that the digital stereophotogrammetry technique was reproducible. CONCLUSION: The impact of spontaneous smiles on the facial image comparison process should be considered, and digital stereophotogrammetry provided good reproducibility.

In Silico Infrared Characterization of Synthetic Cannabinoids by Quantum Chemistry and Chemometrics.

The concept of forensic sciences as mere trace analysis has been modified by the idea of forensic intelligence, which entails applying data to make decisions within the investigative process. Many countries are engaged in combating drug trafficking and drug use because they are related to public health and safety issues. Prohibiting the consumption of traditional drugs has led new psychoactive substances (NPSs) to emerge. NPSs consist of compounds that resemble the initially banned substance and which aim to mimic the traditional drug recreational effects while circumventing drug legislation. For example, synthetic cannabinoids are sprayed on herbal products to reproduce the cannabis recreational effects. According to the United Nations Office on Drugs and Crime (UNODC), the toxic effects of synthetic cannabis types are unknown, and harm and fatalities associated with the use of these drugs have been reported. Information on the characterization related to these species is lacking. The rate at which NPSs appear poses a significant challenge because employing conventional methods to understand the characteristics of these compounds may require time and be costly. This work uses in silico practices as an alternative to understand how NPSs related to cannabis behave. We apply quantum chemistry methods to evaluate several synthetic cannabinoids recognized in forensic samples. More specifically, we generate infrared spectra that can be employed as a benchmark for NPSs. We apply a multivariate classification to evaluate the results. We conclude that in silico methods are an alternative that provide information about the spectra of undetected substances. This information can help to identify new drugs, to increase knowledge about them, and to feed information procedures.

In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.

The emergence of new psychoactive substances (NPS) has raised many issues in the context of law enforcement and public drug policies. In this scenario, interdisciplinary studies are crucial to the decision-making process in the field of criminal science. Unfortunately, information about how NPS affect people's health is lacking even though knowledge about the toxic potential of these substances is essential: the more information about these drugs, the greater the possibility of avoiding damage within the scope of a harm reduction policy. Traditional analytical methods may be inaccessible in the field of forensic science because they are relatively expensive and time-consuming. In this sense, less costly and faster in silico methodologies can be useful strategies. In this work, we submitted computer-calculated toxicity values of various amphetamines and cathinones to an unsupervised multivariate analysis, namely Principal Component Analysis (PCA), and to the supervised techniques Soft Independent Modeling of Class Analogy and Partial Least Square-Discriminant Analysis (SIMCA and PLS-DA) to evaluate how these two NPS groups behave. We studied how theoretical and experimental values are correlated by PLS regression. Although experimental data was available for a small amount of molecules, correlation values reproduced literature values. The in silico method efficiently provided information about the drugs. On the basis of our findings, the technical information presented here can be used in decision-making regarding harm reduction policies and help to fulfill the objectives of criminal science.