TY - JOUR A1 - Gehrenkemper, Lennart A1 - Simon, Fabian A1 - Roesch, Philipp A1 - Fischer, E. A1 - von der Au, Marcus A1 - Pfeifer, Jens A1 - Cossmer, Antje A1 - Wittwer, Philipp A1 - Vogel, Christian A1 - Simon, Franz-Georg A1 - Meermann, Björn T1 - Determination of organically bound fluorine sum parameters in river water samples - Comparison of combustion ion chromatography (CIC) and high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) N2 - In this study, we compare combustion ion chromatography (CIC) and high resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) with respect to their applicability for determining organically Bound fluorine sum parameters. Extractable (EOF) and adsorbable (AOF) organically bound fluorine as well as total fluorine (TF) were measured in samples fromriver Spree in Berlin, Germany, to reveal the advantages and disadvantages of the two techniques used as well as the two established fluorine sum Parameters AOF and EOF. TF concentrations determined via HR-CS-GFMAS and CIC were comparable between 148 and 270 μg/L. On average, AOF concentrations were higher than EOF concentrations, with AOF making up 0.14–0.81% of TF (determined using CIC) and EOF 0.04–0.28% of TF (determined using HR-CSGFMAS). The results obtained by the two independent methods were in good agreement. It turned out that HR-CS-GFMAS is a more sensitive and precise method for fluorine analysis compared to CIC. EOF and AOF are comparable tools in Risk evaluation for the emerging pollutants per- and polyfluorinated alkyl substances; however, EOF is much faster to conduct. KW - High resolution-continuum source-graphite furnace molecular absorption spectrometry (HR-CS-GFMAS) KW - Combustion ion chromatography (CIC) KW - Per- and polyfluorinated alkyl substances (PFASs) KW - Adsorbable organically bound fluorine (AOF) KW - Extractable organically bound fluorine (EOF) KW - Surface waters PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-515351 DO - https://doi.org/10.1007/s00216-020-03010-y SN - 1618-2650 VL - 413 IS - 28 SP - 103 EP - 115 PB - Springer CY - Berlin AN - OPUS4-51535 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Falkenhagen, Jana T1 - Microstructure characterization of oligomers by analysis of UPLC / ESI-TOF-MS reconstructed ion chromatograms N2 - It is a well-known story that copolymers beside their molar mass distribution (MMD) can exhibit a functionality type distribution (FTD), a copolymer composition distribution (CCD), a monomer sequence distribution (MSD) and additionally different topologies within one sample. Small, often isobaric heterogeneities in topology or microstructure can usually not be simply separated chromatographically or distinguished by any common detector. Nowadays a wide range of different analytical separation techniques and multi-detection possibilities are available. The challenge consists in a clever combination of these techniques with a specific approach of data analysis. In this presentation different liquid chromatographic separation modes were combined with Electrospray Time-of-Flight mass spectrometry. The online coupling allows the analysis of reconstructed ion chromatograms (RIC) of each degree of polymerization. While a complete separation often cannot be achieved, the derived retention times and peak widths lead to information on the existence and dispersity of heterogeneities in microstructure or topology, that are otherwise inaccessible This method is suitable to detect small differences in e. g. branching, topology, monomer sequence or tacticity and could potentially be used in production control of oligomeric products or other routinely done analyses to quickly indicate deviations from set parameters. Based on a variety of examples e.g. the topology elucidation of branched EO-PO copolymers, the possibilities and limitations of this approach were demonstrated. T2 - Analyticon 2020 CY - Online meeting DA - 05.11.2020 KW - Microstructure KW - Copolymer KW - LC-MS PY - 2020 AN - OPUS4-51540 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mirtsch, Mona A1 - Kinne, J. A1 - Blind, K. T1 - Exploring the Adoption of the International Information Security Management System Standard ISO/IEC 27001: A Web Mining-Based Analysis N2 - In the light of digitalization and recent EU policy initiatives, information is an important asset that organizations of all sizes and from all sectors should secure. However, in order to provide common requirements for the implementation of an information security management system, the internationally well-accepted ISO/IEC 27001 standard has not shown the expected growth rate since its publication more than a decade ago.In this article, we apply web mining to explore the adoption of ISO/IEC 27001 through a series of 2664 out of more than 900 000 German firms from the Mannheim Enterprise Panel dataset that refers to this standard on their websites. As a result, we present a “landscape” of ISO/IEC 27001 in Germany, which shows that firms not only seek certifications themselves but often refer on their websites to partners who are certified instead. Consequently, we estimate a probit model and find that larger and more innovative firms are more likely to be certified to ISO/IEC 27001 and that almost half of all certified firms belong to the information and communications technology (ICT) service sector. Based on our findings, we derive implications for policymakers and management and critically assess the suitability of web mining to explore the adoption of management system standards. KW - Adoption KW - Information security KW - Management system standards KW - Standards KW - Web mining PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-513284 DO - https://doi.org/10.1109/TEM.2020.2977815 VL - 68 IS - 1 SP - 87 EP - 100 AN - OPUS4-51328 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Van den Bossche, T. A1 - Verschaffelt, P. A1 - Schallert, K. A1 - Barsnes, H. A1 - Dawyndt, P. A1 - Benndorf, D. A1 - Renard, B. Y. A1 - Mesuere, B. A1 - Martens, L. A1 - Muth, Thilo T1 - Connecting MetaProteomeAnalyzer and PeptideShaker to Unipept for Seamless End-to-End Metaproteomics Data Analysis N2 - Although metaproteomics, the study of the collective proteome of microbial communities, has become increasingly powerful and popular over the past few years, the field has lagged behind on the availability of user-friendly, end-to-end pipelines for data analysis. We therefore describe the Connection from two commonly used metaproteomics data processing tools in the field, MetaProteomeAnalyzer and PeptideShaker, to Unipept for downstream analysis. Through these connections, direct end-to-end pipelines are built from database searching to taxonomic and functional annotation. KW - Metaproteomics KW - Bioinformatics KW - Software KW - Pipelines PY - 2020 DO - https://doi.org/10.1021/acs.jproteome.0c00136 VL - 19 IS - 8 SP - 3562 EP - 3566 PB - ACS Publications AN - OPUS4-51331 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schiebenhoefer, H. A1 - Schallert, K. A1 - Renard, B. Y. A1 - Trappe, K. A1 - Schmid, E. A1 - Benndorf, D. A1 - Riedel, K. A1 - Muth, Thilo A1 - Fuchs, S. T1 - A complete and flexible workflow for metaproteomics data analysis based on MetaProteomeAnalyzer and Prophane N2 - Metaproteomics, the study of the collective protein composition of multi-organism systems, provides deep insights into the biodiversity of microbial communities and the complex functional interplay between microbes and their hosts or environment. Thus, metaproteomics has become an indispensable tool in various fields such as microbiology and related medical applications. The computational challenges in the analysis of corresponding datasets differ from those of pure-culture proteomics, e.g., due to the higher complexity of the samples and the larger reference databases demanding specific computing pipelines. Corresponding data analyses usually consist of numerous manual steps that must be closely synchronized. With MetaProteomeAnalyzer and Prophane, we have established two open-source software solutions specifically developed and optimized for metaproteomics. Among other features, peptide-spectrum matching is improved by combining different search engines and, compared to similar tools, metaproteome annotation benefits from the most comprehensive set of available databases (such as NCBI, UniProt, EggNOG, PFAM, and CAZy). The workflow described in this protocol combines both tools and leads the user through the entire data analysis process, including protein database creation, database search, protein grouping and annotation, and results visualization. To the best of our knowledge, this protocol presents the most comprehensive, detailed and flexible guide to metaproteomics data analysis to date. While beginners are provided with robust, easy-to-use, state-of-the-art data analysis in a reasonable time (a few hours, depending on, among other factors, the protein database size and the number of identified peptides and inferred proteins), advanced users benefit from the flexibility and adaptability of the workflow. KW - Bioinformatics KW - Protocol KW - Microbial proteomics KW - Software KW - Mass spectrometry KW - Metaproteomics PY - 2020 DO - https://doi.org/10.1038/s41596-020-0368-7 SN - 1750-2799 VL - 15 IS - 10 SP - 3212 EP - 3239 PB - Nature Publishing Group AN - OPUS4-51335 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Gaft, M. A1 - Nagli, L. A1 - Gornushkin, Igor B. A1 - Raichlin, Y. T1 - Review on recent advances in analytical applications of molecular emission and modelling N2 - The review mainly deals with two topics that became important in applications of laser-induced breakdown spectroscopy (LIBS) in recent years: the emission of halogen- and rare-earth-containing molecules and selective excitation of molecules by molecular laser-induced fluorescence (MLIF). The first topic is related to the emission of alkaline-earth diatomic halides MX, M = Ca, Mg, Ba, Sr and X = F, Cl, Br, and I and rare-earth element (REE) oxides LaO, YO, and ScO. These molecules form in laser-induced plasma (LIP) soon after its ignition and persist for a long time, emitting broad bands in a visible part of the spectrum. They are best detected after relatively long delay times when emission from interfering plasma species (atoms and ions) has already been quenched. Such behavior of molecular spectra allows of using, for their detection, inexpensive CCD detectors equipped with simple electronic or mechanical shutters and low-resolution spectrometers. A main target for analysis by molecular spectroscopy is halogens; these elements are difficult to detect by atomic spectroscopy because their most intense atomic lines lie in the vacuum UV. Therefore, in many situations, emission from CaF and CaCl may provide a substantially more sensitive detection of F and Cl than emission from elemental F and Cl and their ions. This proved to be important in mining and concrete industries and even Mars exploration. A similar situation is observed for REEs; their detection by atomic spectroscopy sometimes fails even despite the abundance of atomic and ionic REEs' lines in the UV-VIS. For example, in minerals and rocks with low concentrations of REEs, emission from major and minor mineral elements hinders the weak emission from REEs. Many REEs do not form molecules that show strong emission bands in LIP but can still be detected with the aid of LIP. All REEs except La, Y, and Sc exhibit long-lived luminescence in solid matrices that is easily excited by LIP. The luminescence can be detected simultaneously with molecular emission of species in LIP within the same time and spectral window. The second topic is related to the combination of MLIF and LIBS, which is a technique that was proved to be efficient for analysis of isotopic molecules in LIP. For example, the characteristic spectral signals from isotopic molecules containing 10B and 11B are easier to detect with MLIF-LIBS than with laser ablation molecular isotopic spectrometry (LAMIS) because MLIF provides strong resonance excitation of only targeted isotopes. The technique is also very efficient in detection of halogen molecules although it requires an additional tunable laser that makes the experimental setup bulky and more expensive. KW - Plasma induced luminescence KW - Molecular emission KW - Laser induced plasma KW - Plasma modeling KW - Molecular analysis KW - LIBS PY - 2020 DO - https://doi.org/10.1016/j.sab.2020.105989 VL - 173 SP - 105989 PB - Elsevier B. V. AN - OPUS4-51420 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Weber, A. A1 - von Randow, M. A1 - Voigt, A.-L. A1 - von der Au, Marcus A1 - Fischer, E. A1 - Meermann, Björn A1 - Wagner, M. T1 - Ingestion and toxicity of microplastics in the freshwater gastropodLymnaea stagnalis: No microplastic-induced effects alone or incombination with copper N2 - The interaction of microplastics with freshwater biota and their interaction with other stressors is still not very well understood. Therefore, we investigated the ingestion, excretion and toxicity of microplastics in the freshwater gastropod Lymnaea stagnalis. MP ingestion was analyzed as tissues levels in L. stagnalis after 6–96 h of exposure to 5–90 μm spherical polystyrene (PS) microplastics. To understand the excretion, tissue levels were determined after 24 h of exposure followed by a 12 h–7 d depuration period. To assess the toxicity, snails were exposed for 28 d to irregular PS microplastics (<63 μm, 6.4–100,000 particles mL−1), both alone and in combination with copper as additional stressor. To compare the toxicity of natural and synthetic particles, we also included diatomite particles. Microplastics ingestion and excretion significantly depended on the particle size and the exposure/depuration duration. An exposure to irregular PS had no effect on survival, reproduction, energy reserves and oxidative stress. However, we observed slight effects on immune cell phagocytosis. Exposure to microplastics did not exacerbate the reproductive toxicity of copper. In addition, there was no pronounced difference between the effects of microplastics and diatomite. The tolerance towards microplastics may originate from an adaptation of L. stagnalis to particle-rich environments or a general stress resilience. In conclusion, despite high uptake rates, PS fragments do not appear to be a relevant stressor for stress tolerant freshwater gastropods considering current environmental levels of microplastics. KW - Lymnaea stagnalis KW - Microplastic-induced effects KW - Mixture toxicity PY - 2020 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-513551 DO - https://doi.org/10.1016/j.chemosphere.2020.128040 VL - 263 SP - 128040 PB - Elsevier Ltd. AN - OPUS4-51355 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Faßbender, Sebastian T1 - On-line Species-specific Isotopic Analysis of Sulfur by Hyphenation of Capillary Electrophoresis with Multicollector-ICP-MS N2 - In many scientific fields, isotopic analysis can offer valuable information. Up to date, typically bulk analysis is aimed at measuring the isotopic composition of the entire elemental content of the sample. However, the analyte element is usually present under the form of different species. Thus, separating species of interest from one another and from matrix components prior to isotope ratio measurements can provide species-specific isotopic information, which could be used for tracing the origin of environmental pollutants and elucidation of (environmental) speciation. Using on-line hyphenations of separation techniques with multicollector-ICP-MS (MC-ICP-MS) can save time and effort and enables the analysis of different species during a single measurement. Whereas some works hyphenating GC and IC with MC-ICP-MS have already been reported, LC and CE hyphenations are still inadequately represented based on the capabilities of these separation techniques. In this work, we developed an on-line hyphenation of CE with multicollector-ICP-MS (CE/MC-ICP-MS) for isotopic analysis of sulfur species using a multiple-injection approach for instrumental mass bias correction by standard-sample bracketing. With this method, the isotopic composition of sulfur in sulfate originating from river water could be analyzed without sample preparation. The results were compared to data from off-line analysis of the same samples for validation. The repeatability of the results of the on-line measurements was promising regarding the differentiation of the river systems by the isotopic signature of river water sulfate. The great potential of this method is based on the versatility of the applied separation technique, not only in the environmental field but also for, e.g., biomolecules because sulfur is the only covalently bound constituent of proteins that can be analyzed by MC-ICP-MS. T2 - SciX 2020 CY - Online meeting DA - 12.10.2020 KW - Capillary electrophoresis KW - Hyphenated techniques KW - Isotopic analysis KW - Speciation analysis PY - 2020 AN - OPUS4-51402 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Strangfeld, Christoph A1 - Kruschwitz, Sabine T1 - Determination of readiness for laying based on material moisture, corresponding relative humidity, and water release N2 - The moisture content of the subfloor has to be determined before installation to avoid damages of the floor covering. Only if the readiness for layering is reached, an installation without damages can be expected in all cases. In general, three different approaches exist to measure the residual water content: determination of the moisture content, determination of the water release, or determination of the corresponding relative humidity. All three approaches are tested in laboratory at eight different screed types including two different samples thicknesses in each case. The moisture content and the water release are measured by sample weighing, the corresponding relative humidity is measured by embedded sensors. All three approaches are compared and correlated to each other. The evaluations show only weak correlation and, in several cases, contradicting results. Samples are considered as being ready for layering and not-being ready for layering at the same time, depending on the chosen approach. Due to these contradicting results, a general threshold for the risk of damage cannot be derived based on these measurements. Furthermore, the experiment demonstrates that the measurement of corresponding relative humidity is independent of the considered screed type or screed composition. This makes the humidity measurement to very promising approach for the installation of material moisture monitoring systems in the future. KW - Material moisture KW - Readiness for laying KW - Screed KW - Corresponding relative humidity KW - Partially saturated pores PY - 2020 DO - https://doi.org/10.3139/120.111581 VL - 62 IS - 10 SP - 1033 EP - 1040 PB - Carl Hanser Verlag GmbH & Co. KG CY - München AN - OPUS4-51405 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Schade, U. A1 - Dawei, C. A1 - Puskar, L. A1 - Ritter, E. A1 - Beckmann, Jörg T1 - Removal of Etalon Features in the Far-Infrared–Terahertz Transmittance Spectra of Thin Polymer Films N2 - Etalon features in infrared spectra of stratified samples, their influence on the interpretation and methods to circumvent their presence in infrared spectra have been in discussion for decades. This paper focuses on the application of a method originally developed to remove interference fringes in the mid-infrared spectra for far-infrared Fourier transform spectroscopy on thin polymer films. We show that the total transmittance-reflectance technique, commonly used for mid-infrared, also works successfully in the far infrared spectral range where other approaches fail. Experimental spectra obtained by such technique are supported by model calculations and reveal the possibility and limits to obtain almost undisturbed far-infrared spectra which are suitable to determine low energy vibrations of ionomer salts under certain sample conditions. KW - Far-infrared spectroscopy KW - Absorption KW - Etalon feature KW - Total transmittance reflectance PY - 2020 DO - https://doi.org/10.1177/0003702820922295 VL - 74 IS - 12 SP - 1530 EP - 1539 PB - Sage journals AN - OPUS4-51367 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -