A longitudinal study of the effect of temperature modification in full-scale anaerobic digesters - dataset combining 16S rDNA gene sequencing, metagenomics, and metabolomics data.

Data in this article provides detailed information on the microbial dynamics and degradation performances in two full-scale anaerobic digesters operated in parallel for 476 days. One of them was kept at 35 °C for the whole experiment, while the other was submitted to sub-mesophilic (25 °C) conditions between days 123 and 373. Sludge samples were collected from both digesters at days 0, 80, 177, 218, 281, 353, and 462. The provided data include the operational conditions of the digesters and the characterization of the sludge samples at the physicochemical level, indicative of the digesters' degradation performance. It also includes the characterization of the sludge samples at the multiomics level (16S rRNA gene sequencing, metagenomics, and metabolomics profiling), to decipher the changes in the microbial structure and molecular activity. The 16S rDNA gene sequencing, metagenomics, and metabolomics data were generated using an IonTorrent PGM sequencer, an Illumina NextSeq 500 sequencer, and LTQ-Orbitrap XL mass spectrometer respectively. The 16S rDNA gene raw data and the metagenomics data have been deposited in the BioProject PRJEB49115, in the ENA database (https://www.ebi.ac.uk/ena/browser/view/PRJEB49115). The metabolomics data has been deposited at the Metabolomics Workbench, with study id ST002004 (DOI: 10.21228/M8JM6B). The data can be used as a source for comparisons with other studies working with data from full-scale anaerobic digesters, especially for those investigating the effect of the temperature modification. The data is associated with the research article "Metataxonomics, metagenomics, and metabolomics analysis of the influence of temperature modification in full-scale anaerobic digesters" (Puig-Castellví et al [1]).

Using pH variations to improve the discrimination of wines by 3D front face fluorescence spectroscopy associated to Independent Components Analysis.

Wine composition in polyphenols is related to the variety of grape that it contains. These polyphenols play an essential role in its quality as well as a possible protective effect on human health. Their conjugated aromatic structure renders them fluorescent, which means that 3D front-face fluorescence spectroscopy could be a useful tool to differentiate among the grape varieties that characterize each wine. However, fluorescence spectra acquired simply at the natural pH of wine are not always sufficient to discriminate the wines. The structural changes in the polyphenols resulting from modifications in the pH induce significant changes in their fluorescence spectra, making it possible to more clearly separate different wines. 9 wines belonging to three different grape varieties (Shiraz, Cabernet Sauvignon and Pinot Noir) and from 9 different producers, were analyzed over a range of pHs. Independent Components Analysis (ICA) was used to extract characteristic signals from the matrix of unfolded 3D front-face fluorescence spectra and showed that the introduction of pH as an additional parameter in the study of wine fluorescence improved the discrimination of wines.

Investigation of fragrance stability used in the formulation of cosmetic and hygienic products using headspace solid-phase microextraction by nanostructured materials followed by gas chromatography with mass spectrometry.

A new composite coating of polypyrrole and sodium lauryl ether sulfate was electrochemically prepared on a stainless-steel wire using cyclic voltammetry. The application and performance of the fiber was evaluated for the headspace solid-phase microextraction of a fragrance in aqueous bleach samples followed by gas chromatography combined with mass spectrometry to assess the fragrance stability in this kind of household cleaning product. To obtain a stable and efficient composite coating, parameters related to the coating process such as scan rate and numbers of cycles were optimized using a central composite design. In addition, the effects of various parameters on the extraction efficiency of the headspace solid-phase microextraction process such as extraction temperature and time, ionic strength, sample volume, and stirring rate were investigated by experimental design methods using Plackett-Burman and Doehlert designs. The optimum values of 53°C and 28 min for sample temperature and time, respectively, were found through response surface methodology. Results show that the combination of polypyrrole and sodium lauryl ether sulfate in a composite form presents desirable opportunities to produce new materials to study fragrance stability by headspace solid-phase microextraction.

Can we trust untargeted metabolomics? Results of the metabo-ring initiative, a large-scale, multi-instrument inter-laboratory study.

The metabo-ring initiative brought together five nuclear magnetic resonance instruments (NMR) and 11 different mass spectrometers with the objective of assessing the reliability of untargeted metabolomics approaches in obtaining comparable metabolomics profiles. This was estimated by measuring the proportion of common spectral information extracted from the different LCMS and NMR platforms. Biological samples obtained from 2 different conditions were analysed by the partners using their own in-house protocols. Test #1 examined urine samples from adult volunteers either spiked or not spiked with 32 metabolite standards. Test #2 involved a low biological contrast situation comparing the plasma of rats fed a diet either supplemented or not with vitamin D. The spectral information from each instrument was assembled into separate statistical blocks. Correlations between blocks (e.g., instruments) were examined (RV coefficients) along with the structure of the common spectral information (common components and specific weights analysis). In addition, in Test #1, an outlier individual was blindly introduced, and its identification by the various platforms was evaluated. Despite large differences in the number of spectral features produced after post-processing and the heterogeneity of the analytical conditions and the data treatment, the spectral information both within (NMR and LCMS) and across methods (NMR vs. LCMS) was highly convergent (from 64 to 91 % on average). No effect of the LCMS instrumentation (TOF, QTOF, LTQ-Orbitrap) was noted. The outlier individual was best detected and characterised by LCMS instruments. In conclusion, untargeted metabolomics analyses report consistent information within and across instruments of various technologies, even without prior standardisation.

Independent component analysis as a pretreatment method for parallel factor analysis to eliminate artefacts from multiway data.

Parallel factor analysis (PARAFAC) has successfully been used in many applications for the analysis of excitation-emission fluorescence data. However, some measurement "artefacts", such as Rayleigh or Raman scattering, can pose a problem for the extraction of the PARAFAC components and their interpretation. Replacing the spectral zones corresponding to these signals by missing values in the data is not necessarily a method of choice in the cases where informative signals lie in the same wavelength regions. In this article, independent component analysis (ICA) is used on the unfolded cubic array, and the independent components related to the Rayleigh and Raman scattering are identified and removed prior to the reconstruction of the excitation-emission fluorescence data cube. PARAFAC is then applied on these data reconstructed after selective artefact removal, and satisfactory models can be obtained. This procedure, although particularly useful for 3D fluorescence data, may be applied to other types of data as well.

Fluorescence spectroscopy for monitoring deterioration of extra virgin olive oil during heating.

The potential of fluorescence spectroscopy for characterizing the deterioration of extra virgin olive oil (EVOO) during heating was investigated. Two commercial EVOO were analysed by HPLC to determine changes in EVOO vitamin E and polyphenols as a result of heating at 170 degrees C for 3 h. This thermal oxidation of EVOO caused an exponential decrease in hydroxytyrosol and vitamin E (R(2)=0.90 and 0.93, respectively) whereas the tyrosol content was relatively stable. At the same time, amounts of preformed hydroperoxides (ROOH), analysed by an indirect colorimetric method, decreased exponentially during the heating process (R(2)=0.94), as a result of their degradation into secondary peroxidation products. Fluorescence excitation spectra with emission at 330 and 450 nm were recorded to monitor polyphenols and vitamin E evolution and ROOH degradation, respectively. Partial least-squares calibration models were built to predict these indicators of EVOO quality from oil fluorescence spectra. A global approach was then proposed to monitor the heat charge from the overall fluorescence fingerprint. Different data pretreatment methods were tested. This study indicates that fluorescence spectroscopy is a promising, rapid, and cost-effective approach for evaluating the quality of heat-treated EVOO, and is an alternative to time-consuming conventional analyses. In future work, calibration models will be developed using a wide range of EVOO samples.