Multivariate curve resolution applied to the analysis and resolution of two-dimensional [1H,15N] NMR reaction spectra

Multivariate curve resolution is proposed for the study of complex chemical reactions monitored by two-dimensional (2D) NMR spectroscopy. In particular, in this work, multivariate curve resolution is applied to the study of the reaction between (15)N-labeled cisplatin and the amino acid-nucleotide hybrid (Phac-Met-linker-p(5')dG). At several stages of the reaction, 2D [(1)H,(15)N] HSQC NMR spectra were acquired and stored in data matrices. In a first step, multivariate curve resolution was applied to analyze individually each one of these 2D spectra, allowing the resolution of the corresponding (1)H and (15)N one-dimensional correlation spectra. In a second step, the whole set of 2D spectra recorded along the reaction were simultaneously analyzed by multivariate curve resolution, allowing the resolution of the kinetic concentration profiles and of the pure 2D NMR spectra of each of the species detected along the reaction. Results finally obtained confirmed previously postulated reaction mechanisms involving the existence of two monofunctional adducts and of two bifunctional adducts, with the structure of one of them not completely resolved.     

Changes in wine yeast storage carbohydrate levels during preadaptation,rehydration and low temperature fermentations

The metabolism of glycogen and trehalose was analysed in a wine yeast strain fermenting at 25 and 13 degrees C. Trehalose and glycogen degradation were completed during the lag phase of fermentation. Ammonia was taken up rapidly and once it had been reduced to negligible amounts, the synthesis of trehalose started. Glycogen followed a similar pattern. If trehalose synthesis was taken as a stress indicator, the fermentation at 13 degrees C could not be considered stressful because the maximum concentrations are similar at both temperatures. In industrial fermentations, and after a preadaptation in grape must for several hours at 18 degrees C, the lag phase was reduced significantly, and this may be why trehalose and glycogen were completely depleted at the beginning of the low temperature fermentation. Various preadaptation conditions were tested so that their influence on trehalose and glycogen degradation could be determined. The presence of fermentable carbon sources, such as glucose or fructose, triggered the mobilisation and use of trehalose. However, just increasing the osmotic pressure did not reduce the trehalose content. No such differences were observed in glycogen metabolism.     

Accuracy of BRT and Delvotest microbial inhibition tests as affected by composition of ewe's milk

The presence of drug residues in ewe's milk samples can be determined by microbial assays. The main limitation of these tests is the large number of false-positive results associated with them. False-positive results can be explained by the interaction of certain substances naturally existing in ewe's milk with the growth of the microorganism used in the test. In this study, milk chemical composition (fat, protein, lactose, total solids), somatic cell counts (SCCs), free fatty acid concentrations, and lactoperoxidase system components were determined in order to investigate their influence on the rate of false-positive results for the BRT and Delvotest microbiological inhibitor tests. Milk samples were obtained after morning milking of Manchega ewes at 15, 30, 45, 60, 75, 90, 105, 120, and 135 days after parturition. The animals did not receive any kind of treatment or medicated feed throughout the experiment. The false-positive rates for BRT and Delvotest were 3.75 and 2.4%, respectively. When the logistic regression model was applied, the percentages of total solids for positive samples were significantly different from those for negative samples (16.90 versus 18.42% for BRT, 16.05 versus 18.45% for Delvotest), while the SCC logarithmic transformation was significantly higher for the positive samples than for the negative samples (5.38 versus 5.11 log units for BRT, 5.32 versus 5.11 log units for Delvotest). Moreover, Delvotest-positive samples exhibited thiocyanate concentrations higher than those of Delvotest-negative samples (8.18 mg/liter versus 6.85 mg/liter). Further analyses are needed to confirm the possible presence of antimicrobial residues in this particular type of milk sample.     

Synthesis and optimization of the recovery route for residual products under uncertain product demand

The present work describes an optimization model for managing the recovery of residual products that originate at industrial plants. The framework for the proposed general network superstructure, where all possible process transformations, storage, transports and auxiliary operations are accounted for, is modeled using a maximal state task network representation. This framework is combined with the evaluation of a set of environmental impacts, quantified by metrics (for air, water pollution, etc.) through the minimum environment impact analysis methodology and is associated with waste generation at utility production and transportation levels. The final model is described as a mixed-integer linear programming model, which, once solved, is able to suggest the optimal processing and transport routes, while optimizing a given objective function and meeting design and environmental constraints. For each solution obtained, a stochastic flexibility index is computed, allowing for the drawing of trade-off curves for investment decision support.     

A self contained Linux based data acquisition system for 2D detectors with delay line readout

This article describes a fast and self-contained data acquisition system for 2D gas-filled detectors with delay line readout. It allows the realization of time resolved experiments in the millisecond scale. The acquisition system comprises of an industrial PC running Linux, a commercial time-to-digital converter and an in-house developed histogramming PCI card. The PC provides a mass storage for images and a graphical user interface for system monitoring and control. The histogramming card builds images with a maximum count rate of 5 MHz limited by the time-to-digital converter. Histograms are transferred to the PC at 85 MB/s. This card also includes a time frame generator, a calibration channel unit and eight digital outputs for experiment control. The control software was developed for easy integration into a beamline, including scans. The system is fully operational at the Spanish beamline BM16 at the ESRF in France, the neutron beamlines Adam and Eva at the ILL in France, the Max Plank Institute in Stuttgart in Germany, the University of Copenhagen in Denmark and at the future ALBA synchrotron in Spain. Some representative collected images from synchrotron and neutron beamlines are presented.     

SMOS first data analysis for sea surface salinity determination

Soil Moisture and Ocean Salinity (SMOS), launched on 2 November 2009, is the first satellite mission addressing sea surface salinity (SSS) measurement from space. Its unique payload is the Microwave Imaging Radiometer using Aperture Synthesis (MIRAS), a new two-dimensional interferometer designed by the European Space Agency (ESA) and operating at the L-band frequency. This article presents a summary of SSS retrieval from SMOS observations and shows initial results obtained one year after launch. These results are encouraging, but also indicate that further improvements at various data processing levels are needed and hence are currently under investigation.     

Application of multivariate curve resolution to the analysis of yeast genome-wide screens

In this work, the application of Multivariate Curve Resolution to the analysis of yeast genome-wide screens obtained by means of DNA microarray technology is shown. In order to perform the analysis of this type of data, two algorithms based on Alternating Least Squares (MCR-ALS) and on its maximum likelihood weighted projection (MCR-WALS) variant are compared. The utilization of the modified weighted alternating least (WALS) squares algorithm is motivated by the rather poor quality, uncertainties and experimental noise associated to DNA microarray data. Moreover, a large number of missing values are usually present in these data sets and the weighted WALS approach allowed circumventing this problem. Two different experimental datasets were used for this comparison. In the first dataset, gene expression values in budding yeast were monitored in-response to glucose limitation. In the second dataset, the changes in the gene expression caused by the daunorubicin drug were monitored as a function of time. Results obtained by application of Multivariate Curve Resolution in the two cases allowed a good recovery of the evolving gene expression profiles and the identification of metabolic pathways and individual genes involved in these gene expression changes.