Comparability of Raman Spectroscopic Configurations: A Large Scale Cross-Laboratory Study

This is the final version. Available on open access from the American Chemical Society via the DOI in this recordThe variable configuration of Raman spectroscopic platforms is one of the major obstacles in establishing Raman spectroscopy as a valuable physicochemical method within real-world scenarios such as clinical diagnostics. For such real world applications like diagnostic classification, the models should ideally be usable to predict data from different setups. Whether it is done by training a rugged model with data from many setups or by a primary-replica strategy where models are developed on a 'primary' setup and the test data are generated on 'replicate' setups, this is only possible if the Raman spectra from different setups are consistent, reproducible, and comparable. However, Raman spectra can be highly sensitive to the measurement conditions, and they change from setup to setup even if the same samples are measured. Although increasingly recognized as an issue, the dependence of the Raman spectra on the instrumental configuration is far from being fully understood and great effort is needed to address the resulting spectral variations and to correct for them. To make the severity of the situation clear, we present a round robin experiment investigating the comparability of 35 Raman spectroscopic devices with different configurations in 15 institutes within seven European countries from the COST (European Cooperation in Science and Technology) action Raman4clinics. The experiment was developed in a fashion that allows various instrumental configurations ranging from highly confocal setups to fibre-optic based systems with different excitation wavelengths. We illustrate the spectral variations caused by the instrumental configurations from the perspectives of peak shifts, intensity variations, peak widths, and noise levels. We conclude this contribution with recommendations that may help to improve the inter-laboratory studies.COST (European Cooperation in Science and Technology)Portuguese Foundation for Science and TechnologyNational Research Fund of Luxembourg (FNR)China Scholarship Council (CSC)BOKU Core Facilities Multiscale ImagingDeutsche Forschungsgemeinschaft (DFG, German Research Foundation

EPMA-World Congress 2015: Bonn, Germany. 3-5 September 2015

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Revealing the identification power of CCS: A novel approach applied to pesticide analysis in food

&lt;p&gt;Performing pesticide analysis in food requires coping with multi-class compounds, different matrices and responding rapidly. Screening methods are very useful as they can discriminate samples without any pesticides from those with detectable residues. The laboratory can then focus their efforts on quantitative methods for a smaller number of samples. Different strategies can be applied for screening purposes. Full scan acquisition has however driven most of the attention because of its inherent benefit of theoretical detection of unlimited number of compounds. In spite of this analytical potential, it is well characterized that many factors can influence mass spectra for LC-based methods and given the complexity of the samples analysed, reliable identification can be unreachable in some cases. Ion mobility is known to be a powerful analytical tool for the separation of complex samples and collision cross sections of compounds derived from drift time has been extensively used for characterization purposes. We will present a novel way to use these special mobility features in screening methods from acquisition to data processing. For the assay, UPLC-HDMSE experiments were performed on a Synapt G2-S using a series of standard solutions, spiked matrices and a previous proficiency test. CCS values were generated from the standard solutions and inserted into a scientific library within a new scientific information system. Then, the screening method performances were tested with samples (blank matrices, spiked samples and proficiency test). Based on these results, we will show how we can reliably reduce the number of false positive and more importantly avoid false negative identifications.&lt;/p&gt;</p

Gender dependent accumulation of dioxins in smokers

Methods: Dioxin (17 PCDD/F) concentrations in fasting blood from 251 subjects (161 never smokers, 54 past smokers, and 36 current smokers) were quantified. Results: Whereas serum dioxin concentrations of male smokers were on average 40% higher than those of non-smokers, in women, smoking was associated with significantly lower serum dioxin levels. A synergistic potentiation of dioxin metabolism by tobacco smoke in women is postulated to explain these paradoxical findings. Conclusions: Current smoking is associated with gender dependent effects on dioxin body burden and is a potential source of confounding in human studies using blood dioxins as indicators of exposure

ANALYSIS OF DIOXINS AND DIOXIN-LIKE PCBS IN HOME PRODUCED EGGS: LEVELS AND SOURCES

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