Triple oral beta-lactam containing therapy for Buruli ulcer treatment shortening.

The potential use of clinically approved beta-lactams for Buruli ulcer (BU) treatment was investigated with representative classes analyzed in vitro for activity against Mycobacterium ulcerans. Beta-lactams tested were effective alone and displayed a strong synergistic profile in combination with antibiotics currently used to treat BU, i.e. rifampicin and clarithromycin; this activity was further potentiated in the presence of the beta-lactamase inhibitor clavulanate. In addition, quadruple combinations of rifampicin, clarithromycin, clavulanate and beta-lactams resulted in multiplicative reductions in their minimal inhibitory concentration (MIC) values. The MIC of amoxicillin against a panel of clinical isolates decreased more than 200-fold within this quadruple combination. Amoxicillin/clavulanate formulations are readily available with clinical pedigree, low toxicity, and orally and pediatric available; thus, supporting its potential inclusion as a new anti-BU drug in current combination therapies.

Detection of adulterants in grape nectars by attenuated total reflectance Fourier-transform mid-infrared spectroscopy and multivariate classification strategies.

There is no any doubt about the importance of food fraud control, as it has implications in food safety and in consumer health. Focusing on fruit beverages, some types of adulterations have been detected more frequently, such as substitution with less expensive fruits. A methodology based on attenuated total reflectance Fourier-transform mid-infrared spectroscopy (ATR-FTIR) and multivariate classification was applied to detect whether grape nectars were adulterated by substitution with apple juice or cashew juice. A total of 126 samples were obtained and analyzed. Two strategies were proposed: one-class and multiclass approaches. Soft independent modeling of class analogy (SIMCA), partial least squares discriminant analysis (PLS-DA) and partial least squares density modeling (PLS-DM) were used to build the models. Among them, PLS-DA presented the best performance with a sensitivity and specificity of nearly 100%. The multiclass strategy was preferred if the adulterants to be studied are known because it provides additional information.

Variable selection for multivariate classification aiming to detect individual adulterants and their blends in grape nectars.

During the quality inspection control of fruit beverages, some types of adulterations can be detected, such as the addition or substitution with less expensive fruits. To determine whether grape nectars were adulterated by substitution with apple or cashew juice or by a mixture of both, a methodology based on attenuated total reflectance Fourier transform mid infrared spectroscopy (ATR-FTIR) and multivariate classification methods was proposed. Partial least squares discriminant analysis (PLS-DA) and soft independent modeling of class analogy (SIMCA) models were developed as multi-class methods (classes unadulterated, adulterated with cashew and adulterated with apple) with the full-spectra. PLS-DA presented better performance parameters than SIMCA in the classification of samples with just one adulterant, while poor results were achieved for samples with blends of two adulterants when using both classification methods. Three variable selection methods were tested in order to improve the effectiveness of the classification models: interval partial least squares (iPLS), variable importance in projection scores (VIP scores) and a genetic algorithm (GA). Variable selection methods improved the performance parameters for the SIMCA and PLS-DA methods when they were used to predict samples with only one adulterant. Only PLS-DA coupled with iPLS was able to classify samples with blends of two adulterants, providing sensitivity values between 100% and 83% at 100% specificity for the three studied classes.

Analytical applications of second-order calibration methods.

Second-order calibration methods are gaining widespread acceptance among the analytical community mainly because: (1) a wide range of analytical instrumentation is available that enables high dimensionality data to be obtained; (2) the chemometric techniques for treating these data are highly developed; and (3) they have the so-called "second-order advantage", i.e. they can predict the concentration of the analyte of interest even in the presence of unknown interferents. This also enables several analytes to be determined simultaneously. In this paper we describe the most common instrumental and chemometric techniques used in second-order calibration and discuss their applications since 2000. First, we introduce briefly the techniques and then we comment the applications. Given the practical nature of this paper, we have classified the techniques according to five fields of application: pharmaceuticals, biological matrices, foods, environmental matrices and synthetic matrices.

Coupling of sequential injection chromatography with multivariate curve resolution-alternating least-squares for enhancement of peak capacity.

Flow-through low-pressure chromatographic separations capitalized on the sequential injection chromatographic (SIC) concept are for the first time coupled to second-order multivariate regression models based on multivariate curve resolution-alternating least-squares (MCR-ALS) for outperforming current chromatographic methods in terms of resolution efficiency. The proposed SIC-MCR-ALS method involving sequential injection separation on short monolithic columns along with isocratic elution fosters ultrafast reversed-phase separations of complex multicomponent mixtures regardless of peak overlapping and retention parameters. The ruggedness of SIC systems is enhanced by removing the solenoid valves from the flow network, thus diminishing the column back pressure effects. As a consequence, the flow setup admitted mobile-phase flow rates much higher than those traditionally enabled in SIC. To ascertain the improved peak capacity of the SIC-MCR-ALS procedure, five phenolic species commonly used in disinfectant products and featuring similar UV spectra and close retention times in short reversed-phase silica-based monolithic phases are selected as model compounds and determined in just 1 min using mobile-phase flow rates of >or=2 mL min(-1). Notwithstanding the fact that the five phenolic derivatives coelute in a single chromatographic band, thus rendering resolution values ranging from 0.05 to 1.11, the concentration profiles and the pure spectra of each individual phenol species could be concurrently obtained. Quantitative validation of the chromatographic-chemometric method demonstrated both the reliability of the results and the enhanced resolution of mixtures with regard to former SIC systems with no need for thorough optimization of the separation conditions.