TY - CONF A1 - Geburtig, Anja T1 - Possibilities on prediction of plastic’s fragmentation time - Digital twins for decomposing-time predictions N2 - Depending on the specific plastic’s ageing sensitivities, the durations which plastic components remain in the environment can be very long. As, in the past, the advantages in ageing resistance and durability were highly evaluated, we now face the problem of quite stable plastic waste within the environment. However, there is only little knowledge on the real timescales until macroscopic fragmentation for the different kinds of plastic under various environmental conditions. Here, weathering methods are presented, which have been used for the failure prediction in specific outdoor conditions. Issues of uncertainty, reproducibility, or validation are discussed. For the prediction of the plastic’s fragmentation, much longer time scales have to be considered. To do this within a limited project life span, various processes as well as their acceleration potential have to be evaluated separately, such as temperature increase or spectral shift. The possibilities and limitations of such controlled acceleration will be discussed. T2 - 29th IAPRI Symposium on Packaging CY - Twente, Enschede, The Netherlands DA - 11.06.2019 KW - Plastic KW - Ageing KW - Environment KW - Fragmentation KW - Digital twin PY - 2019 AN - OPUS4-49714 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - McMahon, Dino Peter T1 - The evolution of termite immunity N2 - A broad suite of immune adaptations have evolved in social insects which hold close parallels with the immune systems of multicellular individuals. However, comparatively little is known about the evolutionary origins of immunity in social insects. We tackle this by identifying immune genes from 18 cockroach and termite species, spanning a gradient of social lifestyles. Termites have undergone contractions of major immune gene families during the early origin of the group, particularly in antimicrobial effector and receptor proteins, followed by later re-expansions in some lineages. In a comparative gene expression analysis, we find that reproductive individuals of a termite invest more in innate immune regulation than other castes. When colonies encounter immune-challenged nestmates, gene expression responses are weak in reproductives but this pattern is reversed when colony members are immune-challenged individually, with reproductives eliciting a greater response to treatment than other castes. Finally, responses to immune challenge were more comprehensive in both subsocial and solitary cockroaches compared to termites, indicating a reduced overall ability to respond to infection in termites. Our study indicates that the emergence of termite sociality was associated with the evolution of a tapered yet caste-adapted immune system. T2 - 112th Annual Meeting of the German Zoological Society CY - Jena, Germany DA - 10.09.2019 KW - Social KW - E$volution KW - Termite KW - Immunity PY - 2019 AN - OPUS4-49646 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - McMahon, Dino Peter T1 - G-BOP kick-off meeting proposal ideas Ecology and evolution of termite immunity N2 - Results suggest a reduction in immune gene repertoires in termites and possible complementary expression between termite castes. With comparative genomics we will investigate the evolution of gene families related to immunity, try to understand where reductions and expansions take place and relate these changes to shifts in sociality and ecology. The role of TEs in expansions and contractions of immune gene families will be investigated. For these analyses, we propose to generate high quality, highly contiguous genomes of species from different levels of sociality, covering all major termite families. With comparative transcriptomics we will investigate the expression of immune genes in different castes. Via network analyses we will identify pathways indicated in differential immunity between castes and between species of different sociality levels. We will investigate how these pathways have been rewired along the transitions to higher levels of sociality and how, intra-specifically, they change between castes. T2 - Rundgespräch zur Vorbereitung eines SPP G-BOP - Genomic Basis Of Phenotypic Innovations in Insect Evolution CY - Zoologisches Forschungsmuseum, Bonn, Germany DA - 16.05.2019 KW - Bioinformatics KW - Evolution KW - Termites PY - 2019 AN - OPUS4-49645 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Neumann, Patrick P. T1 - Mobile robot olfaction with flying platforms N2 - This presentation gives an introduction to the gas-sensitive aerial robots developed at BAM, including various application examples in the field of mobile robot olfaction: gas source localization and gas distribution mapping. T2 - NetMon International training course - Low-cost Environmental Monitoring CY - BAM, Berlin, Germany DA - 09.04.2019 KW - Localization of gas sources KW - Mobile Robot Olfaction KW - Tomographic reconstruction of gas plumes KW - Tunable Diode Laser Absorption Spectroscopy (TDLAS) KW - UAV-REGAS KW - Nano UAV Swarm PY - 2019 AN - OPUS4-47802 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Neumann, Patrick P. A1 - Hüllmann, Dino A1 - Bartholmai, Matthias A1 - Tiebe, Carlo T1 - Gas Tomography Up In The Air! N2 - In this paper, we present an autonomous aerial robot to reconstruct tomographic 2D slices of gas plumes in outdoor environments. Our platform, the so-called Unmanned Aerial Vehicle for Remote Gas Sensing (UAV-REGAS) combines a lightweight Tunable Diode Laser Absorption Spectroscopy (TDLAS) sensor with a 3-axis aerial stabilization gimbal for aiming on a versatile octocopter. The TDLAS sensor provides integral gas concentration measurements but no information regarding the distance traveled by the laser diode's beam or the distribution of the gas along the optical path. We complemented the set-up with a laser rangefinder and apply principles of Computed Tomography (CT) to create a model of the spatial gas distribution from these integral concentration measurements. To allow for a rudimentary ground truth evaluation of the applied gas tomography algorithm, we set up a unique outdoor test environment based on two 3D ultrasonic anemometers and a distributed array of 10 infrared gas transmitters. We present first results showing the 2D plume reconstruction capabilities of the system under realistic conditions. T2 - NetMon International training course - Low-cost Environmental Monitoring CY - BAM, Berlin, Germany DA - 09.04.2019 KW - Aerial robot KW - Gas tomography KW - Plume KW - TDLAS PY - 2019 AN - OPUS4-47800 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Priebe, Nsesheye Susan A1 - Gluth, Gregor A1 - Vogler, Nico A1 - Simon, Sebastian A1 - Kühne, Hans-Carsten ED - Serdar, M. ED - Stirmer, N. ED - Provis, J. T1 - Investigation of calcined brick clays from Central Germany for use as a sustainable pozzolan N2 - The production of Portland cement causes a substantial environmental impact, since the calcination of limestone results in high emissions of carbon dioxide. The use of supplementary cementitious materials such as calcined clays as partial replacement for Portland cement offers a solution to limit this environmental impact. This paper investigates four clays from deposits in central Germany with the aim of obtaining pozzolans for the production of Portland-pozzolana cement. The results obtained show that the calcined clays possess pozzolanic properties, which differ depending on calcination temperature and the relative amounts of Kaolinite and 2:1 clay minerals. T2 - International Conference on Sustainable Materials, Systems and Structures (SMSS 2019) CY - Rovinj, Croatia DA - 20.03.2019 KW - Supplementary cementitious materials KW - Calcined clays KW - Blended cements KW - Brick clays KW - Illitic clays PY - 2019 SN - 978-2-35158-223-7 N1 - Geburtsname von Priebe, Nsesheye Susan: Msinjili, N. S. - Birth name of Priebe, Nsesheye Susan: Msinjili, N. S. VL - 1 SP - 462 EP - 469 PB - RILEM Publications CY - Paris AN - OPUS4-47586 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gluth, Gregor T1 - Investigation of calcined brick clays from Central Germany for use as SCM N2 - The production of Portland cement causes a substantial environmental impact, since the calcination of limestone results in high emissions of carbon dioxide. The use of supplementary cementitious materials such as calcined clays as partial replacement for Portland cement offers a solution to limit this environmental impact. This paper investigates four clays from deposits in central Germany with the aim of obtaining pozzolans for the production of Portland-pozzolana cement. The results obtained show that the calcined clays possess pozzolanic proper¬ties, which differ depending on calcination temperature and the relative amounts of kaolinite and 2:1 clay minerals. T2 - International Conference on Sustainable Materials, Systems and Structures (SMSS 2019) CY - Rovinj, Croatia DA - 20.03.2019 KW - Blended cements KW - Calcined clays KW - Brick clays KW - Supplementary cementititous materials PY - 2019 N1 - Geburtsname von Priebe, Nsesheye Susan: Msinjili, N. S. - Birth name of Priebe, Nsesheye Susan: Msinjili, N. S. AN - OPUS4-47617 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Bäßler, Ralph T1 - Factors Influencing Droplet Corrosion in Dense Phase CO2 N2 - This work examined the factors that influence the droplet corrosion of CO2 pipeline steels caused by oxyfuel flue gases in dense phase CO2 at 278 K, simulating the underground transport conditions. The wetting properties were studied by contact angle measurement, revealing pH and time dependency on the reactive wetting behaviors of carbon steel X70. Exposure tests with CO2 saturated water droplet on steel surface showed that the impurities (220 ppmv SO2 and 6700 ppmv O2) diffused into the droplet and then reacted with metal surfaces in dense phase condition, forming the corrosion products. The corrosion rate was confirmed strongly depending on the droplet volume as well as the SO2 concentration. Condensation experiments carried out on freshly polished coupons in CO2 with 200 ppmv H2O, 220 ppmv SO2 and 6700 ppmv O2, showed that the formation and aggregation of droplets is time and temperature dependent. At 278 K, condensation happened stronger and the corrosion products, mainly consisted of dense hydrated FeSO3/FeSO4. While at 288 K, more fluffy corrosion products consisting of iron oxide/hydroxide and hydrated FeSO3/FeSO4 were found. Further exposure tests on carbon steel coupons with different surface roughness did not reveal the difference in weight loss/gain and therefore the corrosion rate. T2 - NACE International Corrosion Conference 2019 CY - Nashville, TN, USA DA - 24.03.2019 KW - Carbon Capture, Utilization and Storage (CCUS) KW - Supercritical/dense phase CO2 KW - Carbon steel KW - Droplet corrosion KW - Condensation PY - 2019 AN - OPUS4-47916 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Winkler, Nicolas P. A1 - Lilienthal, A. J. A1 - Neumann, Patrick P. ED - Zemčík, R. ED - Krystek, J. T1 - Boosting a Low-Cost Sensor Network with Mobile High-Quality Sensors N2 - Occupational health is an important topic, especially in industry, where workers are exposed to airborne by-products (e.g., dust particles and gases). Therefore, continuous monitoring of the air quality in industrial environments is crucial to meet safety standards. For practical and economic reasons, high-quality, costly measurements are currently only carried out sparsely, both in time and space, i.e., measurement data are collected in single day campaigns at selected locations only. Recent developments in sensor technology enable cost-efficient gas monitoring in real-time for long-term intervals. This knowledge of contaminant distribution inside the industrial environment would provide means for better and more economic control of air impurities, e.g., the possibility to regulate the workspace’s ventilation exhaust locations, can reduce the concentration of airborne contaminants by 50%. This paper describes a concept proposed in the project “Robot-assisted Environmental Monitoring for Air Quality Assessment in Industrial Scenarios“ (RASEM). RASEM aims to bring together the benefits of both – low- and high-cost – measuring technologies: A stationary network of low-cost sensors shall be augmented by mobile units carrying high-quality sensors. Additionally, RASEM will develop procedures and algorithms to map the distribution of gases and particles in industrial environments. T2 - 36th Danubia-Adria Symposium on Advances in Experimental Mechanics CY - Pilsen, Czech Republic DA - 24.09.2019 KW - RASEM KW - Sensor network KW - Low-cost KW - Occupational health KW - Mobile Robot Olfaction PY - 2019 SP - 61 EP - 62 CY - Plzeň AN - OPUS4-49630 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Winkler, Nicolas P. T1 - Remote gas sensing with multicopter platforms N2 - This presentation gives an introduction to the gas-sensitive aerial robots developed at BAM, including various application examples in the field of mobile robot olfaction: gas source localization and gas distribution mapping. T2 - Zweites Innovationsforum "Autonome, mobile Dienste; Services für Mobilität" CY - Berlin, Germany DA - 04.06.2019 KW - Localization of gas sources KW - Mobile Robot Olfaction KW - Nano UAV Swarm KW - Tomographic reconstruction of gas plumes KW - Tunable Diode Laser Absorption Spectroscopy (TDLAS) KW - UAV-REGAS PY - 2019 AN - OPUS4-48167 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Neumann, Patrick P. T1 - Aerial- and ground-based gas tomography for increasing environmental safety in chemical industry (AGATO) N2 - In AGATO, we combine ground and aerial robots into a heterogeneous robot swarm, equip robots with gas sensors (in-situ/open-path) and/or reflectors as payload, reconstruct potential gas plumes/clouds in 3D, and identify potential gas leaks based on reconstructed tomographic images. T2 - 18th International Symposium on Olfaction and Electronic Nose CY - Fukuoka, Japan DA - 26.05.2019 KW - Mobile Robot Olfaction KW - Tomographic reconstruction of gas plumes KW - Tunable Diode Laser Absorption Spectroscopy (TDLAS) KW - UAV-REGAS PY - 2019 AN - OPUS4-48150 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hüllmann, Dino A1 - Neumann, Patrick P. A1 - Monroy, J. A1 - Lilienthal, A. J. T1 - A realistic remote gas sensor model for three-dimensional olfaction simulations N2 - Remote gas sensors like those based on the Tunable Diode Laser Absorption Spectroscopy (TDLAS) enable mobile robots to scan huge areas for gas concentrations in reasonable time and are therefore well suited for tasks such as gas emission surveillance and environmental monitoring. A further advantage of remote sensors is that the gas distribution is not disturbed by the sensing platform itself if the measurements are carried out from a sufficient distance, which is particularly interesting when a rotary-wing platform is used. Since there is no possibility to obtain ground truth measurements of gas distributions, simulations are used to develop and evaluate suitable olfaction algorithms. For this purpose several models of in-situ gas sensors have been developed, but models of remote gas sensors are missing. In this paper we present two novel 3D ray-tracer-based TDLAS sensor models. While the first model simplifies the laser beam as a line, the second model takes the conical shape of the beam into account. Using a simulated gas plume, we compare the line model with the cone model in terms of accuracy and computational cost and show that the results generated by the cone model can differ significantly from those of the line model. T2 - 2019 IEEE International Symposium on Olfaction and Electronic Nose (ISOEN) CY - Fukuoka, Japan DA - 26.05.2019 KW - Remote gas sensor KW - Gas detector KW - TDLAS KW - Sensor modelling PY - 2019 SN - 978-1-5386-8327-9 SN - 978-1-5386-8328-6 DO - https://doi.org/10.1109/ISOEN.2019.8823330 SP - 1 EP - 3 PB - IEEE AN - OPUS4-48919 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Torge, Manfred ED - Brion, I. ED - Alloteau, F. ED - Lehuede, P. ED - Majerus, O. ED - Caurant, D. T1 - The effect of particle deposition and climate on glass degradation N2 - Medieval stained-glass windows are protected by an outside gazing system in many churches.The interspace between the original and the protective glass is ventilated with air from the indoor or exterior environment, where dust and particles can move.Cascade impactor measurements and SEM/EDX analyses of sampled dust were carried to determine the dust composition. The effect of particles on model glass samples was investigated in climate chambers under accelerated weathering conditions. The results from in situ measurements and laboratory tests were combined to evaluate the potential effect of particulate matter on historic stained-glass Windows. T2 - International Symposium on Glass Degradation in Atmospheric Conditions CY - Paris, France DA - 15.11.2017 KW - Medieval-stained glass KW - Protective glazing KW - Cascade impector KW - Simulation PY - 2019 SN - 9782705697945 SP - 223 EP - 224 PB - hermann CY - Paris AN - OPUS4-49023 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Fuhry, E. T1 - Separation and detection of antioxidants using a graphene based electrochemical sensor platform N2 - CVD-Graphene is ideally suited as an active element for electrical and electrochemical sensing platforms, since it provides for high sensitivity and low detection limit. Electrochemical sensors provide a simple way to measure analytes in fluids with high sensitivity without the need for complex instrumentation. Due to These aspects, graphene sensors are interesting for a wide range of applications in bio analytics. Antioxidants are natural or synthetic compounds, which inhibit oxidation processes and hence often find use as preservatives. It has been suggested that the long-term consumption of diets rich in antioxidants is associated with a lower risk of developing diseases linked to oxidative stress. Gallic acid and ascorbic acid are representatives of antioxidants. We have developed a graphene-based sensor platform to separate and subsequently detect antioxidants. Graphene exhibits low detection limits for ascorbic acid and polyphenols. In this study, the sensing of gallic acid and ascorbic acid on bare CVD graphene in various solvents was investigated by Square Wave Voltammetry. Furthermore, the separation and detection of the bioanalytes by deploying different membranes were evaluated. T2 - Chem2dmat2019 CY - Dresden, Germany DA - 03.09.2019 KW - Electrochemical sensor KW - CVD-Graphene PY - 2019 AN - OPUS4-49932 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Raysyan, Anna T1 - Flow-through membrane-based enzyme immunoassay (MBA) and fluorescence polarization immunoassay (FPIA) of AFB1 for quality assessment of pharmaceutical substances and medical herbs N2 - Background. Aflatoxin B1 (AFB1) is a toxic low-molecular-weight secondary fungal metabolite produced mainly by Aspergillus flavus and Aspergillus parasiticus not only at pre-harvest time but also at post-harvest stages including storage. AFB1 was classified as a Group I carcinogen by the World Health Organization for Research on Cancer in 1993. AFB1 is able to naturally contaminate medicinal plants and therefore causing serious health issues for humans consuming the related medicine. This study aimed to develop an efficient fluorescence polarization immunoassay (FPIA) and for the first time a rapid (5-10 min), low-cost, and simple membrane-based flow-through immunoassay (MBA) for determination of AFB1 in medical herbs based on a monoclonal antibody. Methods. Two different techniques for AFB1detection in medical herbs (Herba Orígani vulgáris, Folia Urticae, Fructus Rubi idaei) were developed and compared, namely an easy-to-use semi-quantitative flow-through membrane-based enzyme immunoassay (MBA), and a homogeneous method which needs no separation or washing steps (assay time 10 min), a quantitative fluorescence polarization immunoassay (FPIA). Results. A cut-off level of the developed MBA can vary wide from 0.8 ppb to 1 ppb. The FPIA method showed a linear working range of 8.6 ppb to 64 ppb, IC50 of FPIA is 24 ppb. The results were in good correlation with the ELISA results (IC50 = 0.1 ppb). LC–MS/MS was used to confirm the results, too. Conclusion. MBA can be used for a quick on-site AFB1 detection in medical herbs (Herba Orígani vulgáris (Oríganum vulgáre), Folia Urticae (Urtíca dióica), Fructus Rubi idaei (Rúbus idáeus)), the developed test does not require special equipment and is not time-consuming (5-10min), includes several simple steps and can be performed directly on-site. The major advantages of the developed FPIA are its simplicity and suitability for a rapid screening of a large number of samples. T2 - The XXIIIth International Congress Phytopharm 2019 CY - Saint-Petersburg, Russia DA - 01.07.2019 KW - ELISA KW - AFB1 KW - Medicinal plants KW - MBA KW - FPIA PY - 2019 AN - OPUS4-49931 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Piechotta, Christian T1 - Environmental sustainability and –stability of materials concerning the migration of pollutants N2 - In addition to previously reported results on the accelerated weathering of polystyrene samples (PS) containing 1 wt. % hexabromocyclododecane (HBCD), we present the first results of our investigations of polypropylene samples (PP) containing 0.1 wt. % BDE-209. All studied polymer samples were exposed to a defined weathering schedule in a climate chamber in accordance to regulation EN ISO 4892-3:2006. For the determination of BDE-209 in the collected raining water the samples were prepared in accordance to a validated protocol. Before the analyses each sample was spiked with isotopically labeled BDE-209. Subsequently the samples were extracted with isooctane. The obtained extracts were concentrated, and the resulting solutions were analyzed by GC/MS. Additionally, the total bromine content was monitored for the weathered and untreated samples using laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) and X-ray fluorescence analysis (XRF) as a non-destructive and rapid method. In general, the resulting data from the accelerated weathering will be compared to those from the natural weathering experiments. Here, the surfaces of the test pieces were analyzed by LA-ICP-MS and XRF as well. Moreover, soil bed tests were conducted in a well characterized model soil. This soil (boulder-clay, sand with 12 % loam, particle size in total 0.2-4 mm) is filled in a free-draining basin inside of an air-conditioned cellar. In this manner, TOC, water capacity and humidity are recorded parameters. To induce a leaching process from the samples by the raining water, the target water content is calculated to 8%. The actual humidity is measured by a tensiometer, assuring the duration of the raining period. A defined humidity is a fundamental parameter for a biological activity in the soil. The test polymers were placed up to the half in the soil. Microbial activity of the soil is monitored by a reference polymer (polyurethane) and should induce the release of HBCD and BDE-209 out of the test materials. These released analytes will be captured by passive samplers (silicone tubes) placed in a distinct distance to the polymer samples in the soil. The soil bed experiments are complementary to the weathering experiments due to the biological activity in the soil. T2 - Goldschmidt 2019 CY - Barcelona, Spain DA - 18.08.2019 KW - Pollutants KW - Environmental simulation KW - Migration PY - 2019 AN - OPUS4-49803 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Piechotta, Christian T1 - Identification of Transformation Products of Warfarin N2 - Warfarin, also known as Coumadin is one of the most popular anticoagulant drugs used as a therapeutic in humans to prevent thrombosis, atrial fibrosis, and fibrillation since the 1950s. Because of its ability to hinder blood from clotting by blocking vitamin K-depending carboxylation of blood clotting precursors, it is also used as a rodenticide worldwide. Until today it has been partially substituted by far more potent anticoagulant rodenticides (ARs), so-called superwarfarins. There are numerous references confirming secondary and tertiary poisoning in non-target-animals and wildlife like mammals, birds, and fish associated with ARs. Up to now relatively little is known about persistence and toxicity of transformation products of those AR in the environment and food chain. Herein, warfarin was chosen as a model compound to determine andelucidate TPs which are generated technically and under environment-like conditions. Such as the simulation of the oxidative phase I metabolism by implementing electrochemical flow cells coupled to mass spectrometry (MS). Obtained results are being compared to TPs generated by UVB-irradiation and ozonation. Analysis and separation of degradation products and TPs were achieved by a variety of gas- and liquid chromatographic techniques coupled to (high resolution) MS. T2 - Goldschmidt 2019 CY - Barcelona, Spain DA - 18.08.2019 KW - GC-MS KW - Warfarin KW - Transformations products PY - 2019 AN - OPUS4-49795 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Piechotta, Christian T1 - Weathering of flame-protected polymers and monitoring of the release of brominated flame retardants under different scenarios N2 - In addition to previously reported results on the accelerated weathering of polystyrene samples (PS) containing 1 wt.% hexabromocyclododecane (HBCD), we present the first results of our investigations of polypropylene samples (PP) containing 0.1 wt.% BDE-209. All studied polymer samples were exposed to a defined weathering schedule in a climate chamber in accordance to regulation EN ISO 4892-3:2006. For the determination of BDE-209 in the collected raining water the samples were prepared in accordance to a validated protocol. Before the analyses each sample was spiked with isotopically labeled BDE-209. Subsequently the samples were extracted with isooctane. The obtained extracts were concentrated, and the resulting solutions were analyzed by GC/MS. Additionally, the total bromine content was monitored for the weathered and untreated samples using laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS) and X-ray fluorescence analysis (XRF) as a non-destructive and rapid method. In general, the resulting data from the accelerated weathering will be compared to those from the natural weathering experiments. Here, the surfaces of the test pieces were analyzed by LA-ICP-MS and XRF as well. Moreover, soil bed tests were conducted in a well characterized model soil. This soil (boulder-clay, sand with 12 % loam, particle size in total 0.2-4 mm) is filled in a free-draining basin inside of an air-conditioned cellar. In this manner, TOC, water capacity and humidity are recorded parameters. To induce a leaching process from the samples by the raining water, the target water content is calculated to 8%. The actual humidity is measured by a tensiometer, assuring the duration of the raining period. A defined humidity is a fundamental parameter for a biological activity in the soil. The test polymers were placed up to the half in the soil. Microbial activity of the soil is monitored by a reference polymer (polyurethane) and should induce the release of HBCD and BDE-209 out of the test materials. These released analytes will be captured by passive samplers (silicone tubes) placed in a distinct distance to the polymer samples in the soil. The soil bed experiments are complementary to the weathering experiments due to the biological activity in the soil. T2 - SETAC Glb 2019 CY - Landau, Germany DA - 04.09.2019 KW - Polymer KW - XRF KW - LA-ICP-MS KW - BFR PY - 2019 AN - OPUS4-49797 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - An, Biwen Annie A1 - Voordouw, G. ED - An, Biwen Annie T1 - Chapter 4. Microbial Communities Involved in High Salinity Souring in Shale Oil Fields N2 - This book chapter provides an overview of the negative impacts of halophilic microorganisms in oil and gas operations. The chapter used a Canadian shale oil reservoir as an case study example to show the high souring and corrosion potential of halophilic microorganisms. KW - Corrosion KW - Halophilic KW - Microorganism KW - Microbial community modelling KW - Oil and gas reservoir KW - Shale KW - Geological formation KW - Oilfield PY - 2019 SN - 13 978-1-138-05775-3 SP - 57 EP - 69 PB - CRC Press CY - Boca Raton ET - 1. AN - OPUS4-49599 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kalbe, Ute T1 - Monitoring of soil-like materials for potential reuse N2 - Paragraphs 6 to 8 of the proposed amendment to the German Federal Soil Protection and Contaminated Sites Ordinance contain new requirements regarding the application of soil-like material outside of a rootable soil layer. For example, it is intended to enable reusing of soil-like materials containing regulated substances in concentrations between the single and double precautionary values (PV), provided that the limit values for the eluate are complied with. The aim of a running project (funding code UFOPLAN 3716 74 203 0, German Federal Environmental Agency) is to fill data deficits for soil-like materials which meet the above-mentioned criteria to promote circular economy and conservation of natural resources. Different soil-like materials of various origin (for example dredged material, banquet peeling material, urban and meadow soils) are considered with a special focus on PAHs. A major challenge in sample acquisition is the relatively narrow target range of the PAH content between 3 and 6 mg/kg dm considering a high measurement uncertainty at this concentration level. The contents of PAHs, heavy metals and other inorganic elements in solid matter are determined following established standards. In addition, the soil-like materials are characterized concerning particle size, pH, conductivity, SOM, TOC and carbonate content. To determine the eluate concentration, column tests according to DIN 19528 and batch tests according to DIN 19529 at a liquid/solid ratio (L/S) of 2 l/kg and 10 l/kg are performed comparatively. The results show that the new requirements of the planned amendment to the Federal Soil Protection and Contaminated Sites Ordinance certainly opens additional possibilities for reuse of soil-like materials. Even most soil-like materials within 2-3 x PV comply with the eluate value for PAH (0.2 μg/l) both in the batch test and in the column test at L/S 2 l/kg. Selected inorganic substances lead to similar evaluations. Therefore, the application of such soil-like materials outside of rootable soil layers would be possible. Previously, those materials were often used for landfill construction. In the future, a utilization in the adjacent environment by backfilling, recultivation, renaturation, composting or landscaping would be conceivable. T2 - AquaConSoil 2019 -Sustainable Use and Management of Soil, Sediment and Water Resources CY - Antwerp, Belgium DA - 20.05.2019 KW - Soil-like materials KW - Utilization KW - Ordinance on Contaminated Sites and Soil Protection KW - PAH PY - 2019 AN - OPUS4-50022 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Aumont, Cédric T1 - Genomic innovations underlying the evolution of termite social behaviour N2 - The phylogeny of the Blattodea boasts a wide degree of sociality spanning from solitary cockroaches to advanced ecosystem-dominating higher termite societies. The emergence of sociality in the termites was associated with the acquisition of a diverse range of social structures and differential expression of specific gene network. Previous work has found evidence for a caste-specific social defence system in termites leading to an immune system that may favour group over individual defence. While preliminary work suggests a correlation between social transitions and a reduction of immune gene family diversity, the lack of available high-quality termite genomes hampers complete knowledge of the true diversity of immune gene evolution across termite phylogeny. Here, we report on the sequencing and assembly of 50 high-quality long-read-based genomes and 180 caste- and sex-specific brain transcriptomes across major termite and cockroach sister-branch lineage. We investigate the diversity and evolutionary history of immune genes across genomes, and the potential gene networks that have evolved with the emergence of termite sociality and some aspect of immune related behaviours. T2 - Invited talk at University Paris 13 CY - Villetaneuse, France DA - 27.02.2023 KW - Immune gene family KW - Gene network KW - Eusociality KW - Termite phylogeny KW - Group defence PY - 2023 AN - OPUS4-58300 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Mezera, Marek T1 - Influence of the pulse repetition rate on the chemical and morphological properties of laser generated surface structures N2 - Inter-pulse accumulation of heat could affect the chemical and morphological properties of the laser processed material surface. Hence, the laser pulse repetition rate may restrict the processing parameters for specific laser-induced surface structures. In this study, the evolution of various types of laser-induced micro- and nanostructures at various laser fluence levels, effective number of pulses and at different pulse repetition rates (1 – 400 kHz) are studied for common metals/alloys (e.g. steel or titanium alloy) irradiated by near-infrared ultrashort laser pulses (925 fs, 1030 nm) in air environment. The processed surfaces were characterized by optical and scanning electron microscopy (OM, SEM), energy dispersive X-ray spectroscopy (EDX) as well as time of flight secondary ion mass spectrometry (TOF-SIMS). The results show that not only the surface morphology could change at different laser pulse repetition rates and comparable laser fluence levels and effective number of pulses, but also the surface chemistry is altered. Consequences for medical applications are outlined. T2 - European Materials Research Society Spring 2021 Meeting CY - Online meeting DA - 31.05.2021 KW - Laser-induced pariodic surface structures KW - LIPSS PY - 2021 AN - OPUS4-52778 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - INPR A1 - Devi, Sarita A1 - Riedel, Soraya A1 - Döring, Sarah A1 - Hiller, Lukas A1 - Flemig, Sabine A1 - Singh, Chandan A1 - Konthur, Zoltán A1 - Hodoroaba, Vasile-Dan A1 - Schneider, Rudolf T1 - Antibodies Functionalized Magnetic Fe-Metal-Organic Framework Based Biosensor for Electrochemical Detection of Tetanus NeuroToxin N2 - This work presents a MOF-integrated microfluidic flow-cell based immunodetection of the tetanus toxoid (TT) using electrochemical technique for the first time. Metal-organic frameworks (MOFs) are coordination polymers, and composed of a metal center and organic linkers. Several synthesis methods have been reported to achieve the desired properties in MOFs. In this work, we report the hydrothermal synthesis of a magnetic and conductive iron-based MOF (Fe-MOF) which was utilized to develop a biosensor in conjugation with the human monoclonal antibody SA13 against TT (anti-TT mAb) for the detection of the tetanus neurotoxin (TeNT). The one-pot synthesis of this magnetic and conductive Fe-MOF was performed in a hydrothermal reactor (108℃) using the Fe3+/Fe2+ precursors as 1.2/1 mmol and dual ligands, i.e., tetrahydroxy-1,4-benzoquinone and 2-aminobenzene-1,4-dicarboxylic acid. The Fe-MOF was characterized using XRD, DLS, FTIR, and electron microscopy. The Fe-MOF was further conjugated with L-phenylalanine (pH 8.6) to increase the electric conductivity of the Fe-MOF (Fe-MOF/Phe) on the screen-printed gold electrode as studied by cyclic voltammetry (CV). The anti-TT mAb was conjugated on the Fe-MOF/Phe surface with the help of ethylenediamine (Fe-MOF/Phe/EDA/anti-TT mAb) delivered good binding affinity for the TT antigen revealing the applicability of this biosensor for TT detection by CV. The limit of detection of the Fe-MOF/Phe/EDA/anti-TT mAb-based biosensor for TT was 9.4 ng/ml in spiked buffer. There is negligible cross-reactivity in the presence of bovine serum albumin. This study shows the applicability of magnetic MOFs in the detection of various other microbial toxins or other biomolecules. KW - Magnetic Metal-Organic Framework KW - Tetanus toxoid KW - L-phenylalanine KW - Antibody KW - Label-free detection KW - Electrochemical immunosensor PY - 2024 DO - https://doi.org/10.2139/ssrn.4935745 SP - 1 EP - 48 PB - Elsevier Inc. AN - OPUS4-62196 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schlegel, Moritz-Caspar A1 - Akkerman, Floris T1 - One step back, two steps forward – Resource efficiency requirements within ecodesign N2 - Resource efficiency is a much discussed topic in terms of improving the sustainability of energy related and energy non-related products. Resource efficiency aspects such as the availability of spare parts, the ability to dismantle, etc. have been included in draft working documents in the revision of several already existing Ecodesign regulations as a first step. However, often these aspects are not consistent with the current technology and design of these products. A possible reason could be a lack of sufficient consultation or of a methodology which is sufficiently tailored for this topic. The established strategies and tools, used by policymakers, such as the Methodology for the Ecodesign of Energy-related Products (MEErP), do not seem to deal with these aspects appropriately. Draft requirements need to be very well developed before being discussed with member states and other related stakeholders, because including resource efficiency parameters could lead to additional, very wide-ranging effects on society. This topic cannot be covered well with legislative tools developed primarily for energy aspects. In this paper, a method is presented which can be used to combine products’ properties with crucial resource efficiency indicators. The method can be used to develop a set of draft legislative requirements and to pre-evaluate these requirements by target groups which would be affected by additional legal requirements. These include: market surveillance authorities, standardization organizations, manufacturers and their associations, environmental organizations and research facilities. The method incorporates stakeholders’ feedback to identify potential resource efficiency measures for materials and/or products, their impact on the European ecology, economy and society. Based on this it would help to develop legislative requirements which are feasible and desirable. The results can then be fed into the formal legislative process, probably speeding it up. T2 - ECEEE 2019 Summer Study on Energy Efficiency CY - Belambra Presqu'île de Giens, France DA - 03.06.2019 KW - Resources KW - Circular economy KW - Ecodesign KW - Energy policy PY - 2019 UR - https://www.eceee.org/library/conference_proceedings/eceee_Summer_Studies/2019/ SN - 978-91-983878-5-8 SN - 2001-7960 VL - 2019 SP - 1553 EP - 1562 AN - OPUS4-48341 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Koerdt, Andrea A1 - An, Biwen Annie T1 - Investigation of methanogen-induced microbiologically influenced corrosion (Mi-MIC) using simulated marine environments under flowing conditions N2 - Microbiologically influenced corrosion (MIC) of iron is usually attributed to sulfate-reducing microorganisms (SRM) in oil and gas facilities. SRM act upon the metal by the re-activeness of hydrogen sulfide (HS-), and by withdrawal of the available electrons in electrical contact with the metal (EMIC). Methanogenic archaea (MA) can also cause MIC (Mi-MIC). Several MAs were identified to be corrosive by using elemental iron as the sole electron donor for methanogenesis, including Methanobacterium­-affliated IM1 and Methanococcus maripaludis Mic1c10. Currently, low corrosion rates were reported for MA, possibly due to the formation of siderite (4Fe + 5HCO3- + 5H+ ® 4FeCO3 + CH4 + 3H2O). Since MA do not produce HS-, withdrawal of electrons may be their main corrosive mechanism; however, mechanistic details and kinetics of the overall process are poorly understood. To investigate the corrosion potential of MA, we studied the EMIC methanogenic strains (IM1 and Mic1c10) individually or part of a syntrophic co-culture with SRM. Corrosion studies were conducted using an in-house developed flow-through system to simulate fluctuating environmental conditions. Results indicate that the rates of iron corrosion by MA (up to 0.4 mm/yr) are higher to that caused by the marine SRM Desulfovibrio alaskensis (0.15 mm/yr) and the co-culture (0.1 mm/yr). Scanning electron microscopy (SEM) images of the metal incubated with MA showed severe pitting corrosion. Genomic analysis of the EMIC MA was conducted to provide an insight on the possible cellular mechanisms that could be involved. Furthermore, low concentrations of MA-targeting biocides will be applied to EMIC MA in static and flow conditions to gain insights for possible mitigation strategies. Such knowledge and deeper understanding also from an electrokinetic point of view may not only provide further models in microbial electrophysiology, but also contribute to mitigation strategies in MIC. T2 - 7th International Symposium on Applied Microbiology and Molecular Biology in Oil Systems CY - Halifax, Canada DA - 18.06.2019 KW - MIC KW - Microbiologically influenced corrosion KW - Methanogens KW - SRB KW - Corrosion KW - Metalls PY - 2019 AN - OPUS4-48392 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Nordholt, Niclas T1 - Heterogeneity in the bacterial response to disinfection and its impact on antibiotic tolerance and resistance N2 - The global rise of antibiotic resistance has made the proper use of disinfectants more important than ever. Their application in clinical l settings is an integral part of antibiotics stewardship by preventing the occurrence and spread of infections. However, improper use of disinfectants also harbours the risk for the evolution of tolerance and resistance to disinfectants, but also to antibiotics. It is therefore crucial to understand whether and how bacteria can survive chemical disinfection and which conditions facilitate the evolution of tolerance and resistance. Here, we study the heterogeneity in the response of isogenic E. coli populations exposed to different levels of commonly used disinfectants. At concentrations below the minimal inhibitory concentration (MIC), we find that certain disinfectants induce prolonged lag times in individual cells, a phenotype that has been associated with persistence against antibiotics. At concentrations above the MIC, we find heterogeneous killing for a range of the tested substances. Interestingly, for the three cationic surfactants that were tested, we find kill kinetics revealing the presence of a tolerant subpopulation that can withstand disinfection longer than most of the population. We will present results from an ongoing evolution experiment in which we test the potential for evolution of population-wide tolerance and resistance through intermittent exposure to lethal doses of a cationic surfactant. T2 - New Approaches and Concepts in Microbiology CY - Heidelberg, Germany DA - 10.07.2019 KW - Persistence KW - Biocides KW - Resistance KW - heterogeneity KW - Bacteria PY - 2019 AN - OPUS4-48524 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Resch-Genger, Ute T1 - Advanced characterization of nanomaterials N2 - The rational synthesis and use of nanomaterials require the characterization of many different properties, ranging from particle size and size distribution over surface chemistry to more applicationrelevant features like optical, electrochemical, and magnetic properties. In the following, several methods for the characterization of functional groups on nanomaterials, like polymer and silica nanoparticles, semiconductor quantum dots, and lanthanide-based upconversion nanocrystals are presented. Additionally, procedures for the measurement of the key spectroscopic performance parameters of nanomaterials with linear and nonlinear photoluminescence, such as the photoluminescence quantum yield, are presented for the UV/vis/NIR/SWIR. T2 - Summerschool CY - Bad Honnef, Germany DA - 22.07.2019 KW - Quantum yield KW - Nanoparticle KW - Fluorescence KW - Quantum dot KW - NIR KW - SWIR KW - Quality assurance KW - Calibration PY - 2019 AN - OPUS4-48630 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Kunte, Hans-Jörg T1 - Effect of Ectoine on DNA: Mechanisms of Interaction and Protection N2 - The compatible solute ectoine is a versatile protectant synthesized by many prokaryotes. It is used as an osmolyte helping microorganisms to maintain an osmotic equilibrium. In addition, ectoine acts as a stabilizer and protects proteins, membranes and whole cells against detrimental effects such as freezing and thawing, drying and high temperatures. Its protective effect is explained by the preferential exclusion model, which postulates that ectoine does not directly interact with biomolecules but is excluded from their surface. Interestingly, details on the interaction of ectoine with DNA are still unknown. Therefore, we studied the influence of ectoine on DNA and the mechanisms by which ectoine protects DNA against ionizing radiation. To emulate biological conditions, we used a sample holder comprising a silicon chip with a Si3N4 membrane, which allows for electron irradiation of DNA in aqueous solution. Analysis by atomic force microscopy revealed that without ectoine, DNA was damaged by irradiation with a dose of 1,7 +/-0,3 Gy. With ectoine, DNA remained undamaged, even after irradiation with 15 Gy. Simulations with dsDNA and ectoine in water revealed a preferential binding of the zwitterionic ectoine to the negatively charged DNA. According to the simulations, binding of ectoine will destabilize dsDNA. Destabilizing is probably caused by the transition of B-DNA to A-DNA and will reduce the DNA melting temperature, which was experimentally proven. The preferential binding provides a stable ectoine shell around DNA, which allows ectoine to reduce OH-radicals and electrons near the DNA and thereby mitigating the damaging effect of ionizing radiation. T2 - Halophiles 2019 CY - Cluj-Napoca, Romania DA - 24.06.2019 KW - Ectoine KW - Ionizing radiation KW - Preferential binding PY - 2019 AN - OPUS4-48618 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Simon, Franz-Georg A1 - Meggyes, Tamas ED - Meyers, Robert A. T1 - Sustainable remediation methods for metals and radionuclides N2 - Since it was realized that sites contaminated with metals and radionuclides needed treatment, various remediation methods have been and are being developed. Depending on the size of the contaminated site and urgency of intervention, conventional or recently introduced techniques have been used. Conventional techniques include excavation and removal for treatment of soil and contaminants, or the so-called “pump-and-treat” method, in which contaminated groundwater is removed from the ground by pumping and treated in a treatment plant on the surface. It has the advantage of using proven techniques and is easy to control, and the treated groundwater can be reinjected into the ground or discharged in rivers or lakes. Novel methods include permeable reactive barriers, biomineralization, and electrokinetic remediation. KW - Permeable reactive barriers KW - Groundwater KW - Uranium PY - 2019 SN - 978-1-4939-2493-6 DO - https://doi.org/10.1007/978-1-4939-2493-6_63-3 SP - 1 EP - 37 PB - Springer Science+Business Media, LLC CY - Heidelberg ET - 1 AN - OPUS4-48816 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - de Lima Vasconcelos, S. A1 - Sattler, M. A1 - Müller, B. A1 - Plehn, W. A1 - Horn, Wolfgang T1 - The Influence of textile floor coverings on the indoor air quality N2 - Textile floor coverings are often used in offices and residential buildings. Large areas like meeting rooms, cinemas, theaters and hotels are often equipped with such coverings. They contribute to the comfort of the users as they provide high pedaling comfort and sound absorption. The weakness of these building materials is due to the odor emission that is released from the floor covering, which affects the comfort of the users. A bad air quality and the resulting dissatisfaction can lead to lower employee productivity. The research project of the Hochschule für Technik und Wirtschaft Berlin (HTW-Berlin) is promoted by the German Environment Agency (UBA). The project has the following title: Low-emission and low-odor building products for energy-efficient buildings - Development of requirements and concepts for the Blue Angel from a climate protection perspective; investigates the emission and odor behavior of textile floor coverings (Emissions- und geruchsarme Bauprodukte für energieeffiziente Gebäude - Entwicklung von Anforderungen und Konzepten für den Blauen Engel aus Klimaschutzsicht; untersucht das Emissions- und Geruchsverhalten textiler Bodenbeläge). T2 - Clima 2019 Congress CY - Bucharest, Romania DA - 26.05.2019 KW - VOC Emissionen KW - Geruch KW - Bodenbelag KW - AgBB Bewertung PY - 2019 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-487341 DO - https://doi.org/10.1051/e3sconf/201911102051 SN - 2267-1242 VL - 111 SP - 02051-1 EP - 02051-6 PB - EDP Sciences AN - OPUS4-48734 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Plarre, Rüdiger T1 - Uninvited and Welcomed Guests in Museums – Biological management of clothes moths and woodworms N2 - In museums and historic houses clothes, moths (Tineola bisselliella, Tinea pellionella) and the furniture beetle (Anobium punctatum) are the most economically important pests on textiles or wooden artifacts, respectively. Their management is essential to protect cultural ethnological heritage and natural history collections for future generations. Pest management strategies have changed over time. Today, intensive knowledge on pest biology and overall material science are key cornerstones in IPM concepts - also for the museum environment. The important first steps for sustainable pest management are risk assessment, early pest detection and identification of pathways of infestation. These steps are followed by physical and biological means of control, which have lately gained more importance than applying biocides. Several potentially effective biological enemies of clothes moths and woodworm have been known for a long time, but their promotion for pest control in museums and historic houses is just beginning. This short review summarizes current concepts of pest life cycle interruption by applying good quarantine and very specific biological measures. The lessons learned from recent faunistic surveys, life-history studies as well as behavioral observations of parasitoids and predators of clothes moths and woodworm may supplement the pest management tool box. The need for further research in this field is addressed. T2 - IOBC-WPRS CY - Pisa, Italy DA - 03.09.2019 KW - Biological Control KW - Museum Pests KW - Tineola bisselliella KW - Anobium punctatum KW - Apanteles carpatus KW - Baryscapus tineivorus KW - Corynetes caeruleus PY - 2019 AN - OPUS4-48901 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wander, Lukas T1 - Multivariate analysis of large µ-FTIR datasets in search of microplastics N2 - µ-FTIR spectroscopy is a widely used technique in microplastics research. It allows to simultaneously characterize the material of the small particles, fibers or fragments, and to specify their size distribution and shape. Modern detectors offer the possibility to perform two-dimensional imaging of the sample providing detailed information. However, datasets are often too large for manual evaluation calling for automated microplastic identification. Library search based on the comparison with known reference spectra has been proposed to solve this problem. To supplement this ‘targeted analysis’, an exploratory approach was tested. Principal component analysis (PCA) was used to drastically reduce the size of the data set while maintaining the significant information. Groups of similar spectra in the prepared data set were identified with cluster analysis. Members of different clusters could be assigned to different polymer types whereas the variation observed within a cluster gives a hint on the chemical variability of microplastics of the same type. Spectra labeled according to the respective cluster can be used for supervised learning. The obtained classification was tested on an independent data set and results were compared to the spectral library search approach. T2 - CEST 2019 CY - Rhodes, Greece DA - 04.09.2019 KW - FTIR KW - Microplastics KW - Multivariate data analysis PY - 2019 AN - OPUS4-48889 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hofmann, Michael A1 - Moufid, M. A1 - El Bari, N. A1 - Tiebe, Carlo A1 - Bouchikhi, B. T1 - Testing of a developed multigas sensor system for outdoor odour nuisance monitoring N2 - This work presents the testing of a developed elec¬tronic nose for outdoor odour nuisance monitoring. The sensor system consists of a sampling system, a measuring cell equipped with commercially available low-cost gas sensor elements and a data acquisition system. The sensor testing showed that the developed prototype is able to distinguish, identify and partially quantify individual odorous substances like ethanol, ammonia and hydrogen sulphide. Ethanol and ammonia could even be detected below or near their odour threshold. T2 - ALLSENSORS 2019, The Fourth International Conference on Advances in Sensors, Actuators, Metering and Sensing CY - Athens, Greece DA - 24.02.2019 KW - Electronic nose KW - Outdoor odour KW - Machined olfaction KW - Sensor testing PY - 2019 UR - https://www.thinkmind.org/index.php?view=article&articleid=allsensors_2019_2_40_70065 SN - 978-1-61208-691-0 SN - 2519-836X SP - 27 EP - 28 PB - The ThinkMind Digital Library AN - OPUS4-47505 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Hofmann, Michael T1 - Testing of a Developed Multigas Sensor System for Outdoor Odour Nuisance Monitoring N2 - This work presents the testing of a developed electronic nose for outdoor odour nuisance monitoring. The sensor system consists of a sampling system, a measuring cell equipped with commercially available low-cost gas sensor elements and a data acquisition system. The sensor testing showed that the developed prototype is able to distinguish, identify and partially quantify individual odorous substances like ethanol, ammonia and hydrogen sulphide. Ethanol and ammonia could even be detected below or near their odour threshold. T2 - ALLSENSORS 2019, The Fourth International Conference on Advances in Sensors, Actuators, Metering and Sensing CY - Athens, Greece DA - 24.02.2019 KW - Electronic nose KW - Outdoor odour KW - Machined olfaction KW - Sensor testing PY - 2019 AN - OPUS4-47506 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Wander, Lukas T1 - Analyzing large μ-FTIR data sets in search of microplastics N2 - Working towards a comprehensive understanding of introduction pathways, number, and fate of micro¬plastics in the environment, suitable analytical methods are a precondition. Micro-spectroscopic methods are probably the most widely used techniques. Besides their ability to measure single spectra of a particle or fiber, most modern FTIR- and Raman microscopes are also capable of two-dimensional imaging. This is very appealing to microplastics research because it allows to simultaneously characterize the analytes chemically as well as their size (distribution) and shape. Two-dimensional imaging on extensive sample areas with FTIR-micros¬copes is facilitated by focal plane array (FPA) detectors resulting in large data sets comprised of up to several million spectra. With numbers too large for manual inspection of each individual spectrum, automated data evaluation is inevitable. Identifying different polymers based on the comparison with known reference spectra (library search) has proven to be a suitable approach. For that purpose, FTIR-spectra of common plastics can be collected to create an individual reference library. To Supplement this ‘targeted analysis’, looking for known substances via library search, an exploratory approach was tested. Principal component analysis (PCA) proved to be a helpful tool to drastically reduce the size of the data set while maintaining the significant information. Subsequently, cluster analysis was used to find groups of similar spectra. Spectra found in different clusters could be assigned to different polymer types. The variation observed within clusters gives a hint on chemical variability of microplastics of the same polymer found in the sample. Spectra labeled according to the respective cluster/polymer type were used to build a classification model which allowed to quickly predict the polymer type based on the FTIR spectrum. Classification was tested on a second, independent data set and results were compared to the spectral library search procedure. T2 - ANAKON 2019 CY - Münster, Germany DA - 25.03.2019 KW - Microplastics KW - FTIR KW - Principal component analysis (PCA) PY - 2019 AN - OPUS4-47658 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schmidt, Alexandra T1 - OECD test guideline on particle size and size distribution: Comparability of measurement results N2 - OECD-Prüfrichtlinien werden weltweit für regulatorische Zwecke angewandt, da sie eine harmonisierte und über internationale Ringversuche validierte Vorschrift zur Analyse vorgeben. Die bestehende Prüfrichtlinie TG 110 zur Größencharakterisierung von Partikeln und Fasern ist für viele Methoden und Materialklassen nicht geeignet, weswegen es Bedarf an einer Neuentwicklung gibt. Im Fokus der neuen TG steht die reproduzierbare und vergleichbare Anwendung von Methoden zur Bestimmung von Partikelgröße sowie Größenverteilung annährend sphärischer und faserförmiger Nanomaterialien im Bereich 1-1000 nm. Berücksichtigt werden die häufig angewandten Methoden zur Größencharakterisierung mit ihren unterschiedlichen physikalisch-technischen Limitierungen und die Bestimmung unterschiedlicher Durchmesser (hydrodynamischer, Feret…). Weiterhin sind materialspezifische Einflüsse durch die Partikel sowie das Messmedium zu berücksichtigen. Jede der Methoden soll unter Berücksichtigung von ISO-Standards und den materialspezifischen Limitierungen in der neuen Prüfrichtlinie beschrieben und über einen Ringversuch validiert werden. T2 - BAM BfR Workshop CY - Berlin, Germany DA - 21.03.2019 KW - OECD KW - Nanoparticle KW - Particle Size KW - Nano KW - Characterization PY - 2019 AN - OPUS4-47633 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Chao, Madlen T1 - Influence of moisture and grain sizes on the analysis of nutrients in German agricultural soils using DP-LIBS N2 - Over the last few years, there has been a growing interest to apply spectroscopic methods to the agricultural field for better understanding of soil properties and for efficient, sustainable management of arable land. Within the project I4S (intelligence for soil), funded by the BMBF, an integrated system for site-specific soil fertility management is developed, consisting of different sensors like X-Ray fluorescence analysis (XRF), near-infrared spectroscopy (NIR) and laser-induced breakdown spectroscopy (LIBS). LIBS provides a fast and simultaneous multi-element analysis with little to no sample preparation, which makes it a suitable method for real-time analysis on the field. The quantification of macro and micro nutrients in soils with LIBS is challenging due to matrix effects, different levels of moisture content and varying grain sizes. First studies revealed that the problems with matrix effects can be overcome by using well characterised soils as reference materials and chemometric tools like Partial Least Squares Regression (PLSR) for calibration. The next step was to investigate the influence of moisture and grain sizes on the LIBS signal, which is a big issue when measuring directly on the field. The results showed that the LIBS signal decreases exponentially with increasing moisture content, as most of the laser energy is used for vaporising the water. With moisture contents of 30 % or higher almost no signal can be detected. This decrease is more severe for sandy soils than for clay soils. First tests of different grain size distributions indicate that the variation of the LIBS signal increases with growing amounts of larger grains. This results in a higher standard deviation, because of a poorer reproducibility of the plasma formation and plasma characteristic. With the help of chemometric tools the influence of moisture and grain sizes should be implemented in the calibration model for accurate analysis of nutrient composition in agricultural soils. T2 - 13. Interdisziplinäres Doktorandenseminar Ak PAT CY - Berlin, Germany DA - 18.03.2019 KW - LIBS KW - Soil KW - PCA KW - PLSR KW - Moisture KW - Grain size PY - 2019 AN - OPUS4-47654 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Chao, Madlen T1 - Influence of moisture and grain sizes on the analysis of nutrients in German agricultural soils using DP-LIBS N2 - Over the last few years, there has been a growing interest to apply spectroscopic methods to the agricultural field for better understanding of soil properties and for efficient, sustainable management of arable land. Within the project I4S (intelligence for soil), funded by the BMBF, an integrated system for site-specific soil fertility management is developed, consisting of different sensors like X-Ray fluorescence analysis (XRF), near-infrared spectroscopy (NIR) and laser-induced breakdown spectroscopy (LIBS). LIBS provides a fast and simultaneous multi-element analysis with little to no sample preparation, which makes it a suitable method for real-time analysis on the field. The quantification of macro and micro nutrients in soils with LIBS is challenging due to matrix effects, different levels of moisture content and varying grain sizes. First studies revealed that the problems with matrix effects can be overcome by using well characterised soils as reference materials and chemometric tools like Partial Least Squares Regression (PLSR) for calibration. The next step was to investigate the influence of moisture and grain sizes on the LIBS signal, which is a big issue when measuring directly on the field. The results showed that the LIBS signal decreases exponentially with increasing moisture content, as most of the laser energy is used for vaporising the water. With moisture contents of 30 % or higher almost no signal can be detected. This decrease is more severe for sandy soils than for clay soils. First tests of different grain size distributions indicate that the variation of the LIBS signal increases with growing amounts of larger grains. This results in a higher standard deviation, because of a poorer reproducibility of the plasma formation and plasma characteristic. With the help of chemometric tools the influence of moisture and grain sizes should be implemented in the calibration model for accurate analysis of nutrient composition in agricultural soils. T2 - BonaRes Statusseminar CY - Leipzig, Germany DA - 19.02.2019 KW - LIBS KW - Soil KW - PCA KW - PLSR KW - Moisture KW - Grain size PY - 2019 AN - OPUS4-47651 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Chao, Madlen T1 - Influence of moisture and grain sizes on the analysis of nutrients in German agricultural soils using DP-LIBS N2 - Over the last few years, there has been a growing interest to apply spectroscopic methods to the agricultural field for better understanding of soil properties and for efficient, sustainable management of arable land. Within the project I4S (intelligence for soil), funded by the BMBF, an integrated system for site-specific soil fertility management is developed, consisting of different sensors like X-Ray fluorescence analysis (XRF), near-infrared spectroscopy (NIR) and laser-induced breakdown spectroscopy (LIBS). LIBS provides a fast and simultaneous multi-element analysis with little to no sample preparation, which makes it a suitable method for real-time analysis on the field. The quantification of macro and micro nutrients in soils with LIBS is challenging due to matrix effects, different levels of moisture content and varying grain sizes. First studies revealed that the problems with matrix effects can be overcome by using well characterised soils as reference materials and chemometric tools like Partial Least Squares Regression (PLSR) for calibration. The next step was to investigate the influence of moisture and grain sizes on the LIBS signal, which is a big issue when measuring directly on the field. The results showed that the LIBS signal decreases exponentially with increasing moisture content, as most of the laser energy is used for vaporising the water. With moisture contents of 30 % or higher almost no signal can be detected. This decrease is more severe for sandy soils than for clay soils. First tests of different grain size distributions indicate that the variation of the LIBS signal increases with growing amounts of larger grains. This results in a higher standard deviation, because of a poorer reproducibility of the plasma formation and plasma characteristic. With the help of chemometric tools the influence of moisture and grain sizes should be implemented in the calibration model for accurate analysis of nutrient composition in agricultural soils. T2 - Anakon 2019 CY - Münster, Germany DA - 25.03.2019 KW - LIBS KW - Soil KW - PCA KW - PLSR PY - 2019 AN - OPUS4-47655 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CHAP A1 - Klinge, A. A1 - Roswag-Klinge, E. A1 - Richter, Matthias A1 - Fontana, P. A1 - Hoppe, Johannes A1 - Payet, J. ED - Venkatarama Reddy, B. V. ED - Mani, M. ED - Walker, P. T1 - The Relevance of Earthen Plasters for Eco Innovative, Cost-Efficient and Healthy Construction—Results from the EU-Funded Research Project [H]house N2 - The European building sector is moving towards more complex and high-tech building approaches. While focusing on energy efficiency, aspects e.g. occupant health, sustainability and life cycle costing are often neglected. This study highlights the potential of earthen plasters in combination with natural ventilation for low-tech solutions. The EU funded project [H]house established the outstanding performance of earthen materials in light of hygrothermal and air purifying properties, which were further supported by experimental data from monitoring of naturally ventilated pilot buildings in Berlin. Additionally, [H]house demonstrated through LCC an increased cost efficiency of earth based low-tech solutions in comparison to conventional constructions relying on mechanical ventilation. KW - Climate responsive materials KW - Low-tech approach KW - IEQ KW - natural ventilation KW - LCC PY - 2019 SN - 978-981-13-5882-1 SN - 978-981-13-5883-8 DO - https://doi.org/10.1007/978-981-13-5883-8_32 SN - 2363-7633 SN - 2363-7641 SP - 371 EP - 382 PB - Springer Nature Singapore Pte Ltd. CY - Singapur AN - OPUS4-47792 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Seeger, Stefan T1 - VOC, Fine and Ultrafine Particles Emissions from Additive Manufacturing and 3D-Printers N2 - The presentation gives an overview on Additive Manufacturing techniques and related potential risks from emission of hazardous gases and aerosols, based on emission characterizations in BAM. Voluntary mitigation strategies are presented T2 - BAM - JBMIA (Japan Business Machine and Information System Industries Association) Meeting, JBMIA Emissions Working Group Meeting CY - Tokyo, Japan DA - 04.05.2019 KW - 3D Printing KW - Additive Manufacturing KW - Particulate emissions KW - Emissions of hazardous gases KW - Filament comparison PY - 2019 AN - OPUS4-47812 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Seeger, Stefan T1 - UBA Projects on Particulate Emissions from Laser Printers N2 - The presentation gives an overview on past and ongoing projects in BAM on laser printer particulate emissions, funded by the German Environment Agency (UBA) in order to further develop award criteria for the Blue Angel ecolabel for office machines T2 - BAM - JBMIA (Japan Business Machine and Information System Industries Association) Meeting, JBMIA Emissions Working Group Meeting CY - Tokyo, Japan DA - 04.05.2019 KW - Laser Printer KW - Particulate emission KW - Blue Angel ecolabel KW - Office machines PY - 2019 AN - OPUS4-47811 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Neumann, Patrick P. A1 - Hüllmann, Dino A1 - Bartholmai, Matthias A1 - Tiebe, Carlo T1 - Concept of a gas-sensitive nano aerial robot swarm for indoor air quality monitoring N2 - In industrial environments, airborne by-products such as dust and (toxic) gases, constitute a major risk for the worker’s health. Major changes in automated processes in the industry lead to an increasing demand for solutions in air quality management. Thus, occupational health experts are highly interested in precise dust and gas distribution models for working environments. For practical and economic reasons, high-quality, costly measurements are often available for short time-intervals only. Therefore, current monitoring procedures are carried out sparsely, both in time and space, i.e., measurement data are collected in single day campaigns at selected locations only. Real-time knowledge of contaminant distributions inside the working environment would also provide means for better and more economic control of air impurities. For example, the possibility to regulate the workspace’s ventilation exhaust locations can reduce the concentration of airborne contaminants by 50%. To improve the occupational health and safety of (industrial) workplaces, this work aims for developing a swarm of gas-sensitive aerial nano robots for monitoring indoor air quality and for localizing potential emission sources. T2 - NetMon International training course - Low-cost Environmental Monitoring CY - BAM, Berlin, Germany DA - 09.04.2019 KW - Gas sensing KW - Mobile Robot Olfaction KW - Nano aerial robot KW - Swarm PY - 2019 AN - OPUS4-47799 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Geburtig, Anja T1 - Possibilities on prediction of plastic’s fragmentation time - Digital twins for decomposing-time predictions N2 - Depending on the specific plastic’s ageing sensitivities, the durations which plastic components remain in the environment can be very long. As, in the past, the advantages in ageing resistance and durability were highly evaluated, we now face the problem of quite stable plastic waste within the environment. However, there is only little knowledge on the real timescales until macroscopic fragmentation for the different kinds of plastic under various environmental conditions. Here, weathering methods are presented, which have been used for the failure prediction in specific outdoor conditions. Issues of uncertainty, reproducibility, or validation are discussed. For the prediction of the plastic’s fragmentation, much longer time scales have to be considered. To do this within a limited project life span, various processes as well as their acceleration potential have to be evaluated separately, such as temperature increase or spectral shift. The possibilities and limitations of such controlled acceleration will be discussed. T2 - 29th IAPRI Symposium on Packaging CY - Twente, Enschede, The Netherland DA - 11.06.2019 KW - Digital twin KW - Plastic KW - Ageing KW - Environment KW - Fragmentation PY - 2019 SN - 978-90365-4731-4 SP - 630 EP - 631 PB - University of Twente CY - Twente, Enschede, The Netherlands AN - OPUS4-48238 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Dittmann, Daniel T1 - Removal of organic micropollutants by activated carbon – gaining mechanistic insights by thermogravimetric analysis N2 - Advanced wastewater treatment by the application of activated carbon is used to eliminate organic micropollutants in large scale wastewater treatment plants. However, underlying adsorption processes are unclear. On the one hand, compositions of wastewater differ and are very complex. On the other hand, activated carbons have physicochemical properties which impair investigations on adsorption mechanisms, since they are non-graphitic, non-graphitizable and have a highly disordered microstructure. This leads to their large surface areas and internal pore structure but also implies heteroatoms and functional groups. These are not easily accessible for research but affect the adsorption of organic micropollutants. Thermogravimetric analysis and evolved gas analysis can provide valuable insights into these kinds of systems. First, pyrolysis makes functional surface groups accessible, e.g. through decarboxylation, which facilitates characterisation of activated carbons. Second, adsorbates can be investigated by thermal desorption or decomposition, depending on the sorption conditions of the organic micropollutants. Single component systems as well as multi component systems with competing organic background matter are compared for various activated carbons. Surprising distinctions in the adsorption mechanisms will be presented. T2 - SETAC Helsinki CY - Helsinki, Finland DA - 27.05.2019 KW - Activated Carbon KW - Adsorption KW - Carbamazepine KW - Thermogravimetry PY - 2019 AN - OPUS4-48259 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Büchele, Dominique T1 - Influence of moisture and grain sizes on the determination of nutriens in german agricultural soils using EDXRF N2 - As part of the BonaRes research initiative, funded by the BMBF, strategies are being developed to use soil as a sustainable resource in the bio economy. The interdisciplinary subproject I4S - “Intelligence for soil” - is responsible for the development of an integrated system for site-specific management of soil fertility. For this purpose, a platform is constructed and various sensors are installed. Real-time data will be summarised in models and decision-making algorithms will be used to control fertilisation and accordingly improve soil functions. Aim of the BAM in the frame of I4S is the characterisation of an energy-dispersive X-ray fluorescence (EDXRF) based sensor for robust determination of plant essential nutrients in soil. First a principal component analysis (PCA) was used to identify outliers and to observe the largest variance within the German soil samples. It could be monitored that splitting of the samples was due to their iron content. Given that clay samples contain high amounts of iron and sandy samples low amounts, a classification of the samples by their soil texture according to VD LUFA was possible. Considering the complex composition of soil, a matrix-specific calibration was carried out by univariate and multivariate data analysis. The figures of merit demonstrated that a more robust calibration model with negligible matrix effects can be obtained by a multivariate approach using partial least squares regression (PLSR). A better correlation between predicted values compared to reference values for German soil samples was observed for the chemometric calibration model than for the univariate one. Different factors can affect the received calibration models such as moisture and particle size distribution which is especially important due to later online analysis. In first studies the influence of moisture on the detection of plant essential nutrients was investigated. With increasing water content, the characteristic fluorescence peaks decrease and start to increase again at a water content of 15 %. With lower moisture content the soil agglomerates which leads to lower packing of the sample, resulting in a rougher surface which negatively influence the signals. Whereas, agglomerates are not formed at higher water content. This allows the sample to be packed more tightly thus a smoother surface and a better homogeneity is obtained. Furthermore, particle size distribution leads to significantly higher uncertainties and lower signals when comparing grounded (< 500 μm) and not grounded (< 2 mm) samples. This can be explained by amplifying of the already known inhomogeneity of soils. Both factors must be included in the chemometric PLSR to obtain robust calibration models for each macro and micro nutrient. T2 - BonaRes Statusseminar CY - Leipzig, Germany DA - 19.02.2019 KW - XRF KW - Mmoisture KW - Chemometrics PY - 2019 AN - OPUS4-48281 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - Screening the environment for emerging pollutants by antibody-based methods N2 - Immunoanalytical methods are excellent tools for analysis of the environment with respect to pollutants T2 - ENEQUI Encontro Nacional dos Estudantes de Química CY - Lisbon, Portugal DA - 22.03.2019 KW - Immunoassay KW - Schadstoffe KW - Antikörper PY - 2019 AN - OPUS4-48321 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Jaeger, Carsten T1 - Rapid characterization of ionization products for chemistry-aware compound annotation in nontargeted small molecule mass spectrometry N2 - Nontargeted high-resolution mass spectrometry (HRMS) is widely used for small molecule screening in biotic or abiotic samples. However, HRMS approaches like metabolomics or environmental nontarget screening currently still lack confidence in chemical annotation, i.e. computational structure assignment to all measured mass signals. As a crucial step within the annotation pipeline, molecular weight inference (MWI) deduces a compound’s intact mass from diagnostic mass differences between MS1 peaks, allowing precise database queries in subsequent steps. As the common practice of considering all possible ionization products such as adducts, multimers, multiple charges etc. in MWI suffers from high false positive rates, we aimed at selecting candidate ionization products in a chemically sensitive way. Generally, electrospray ionization produces different types of adducts depending on chromatographic system and sample matrix, necessitating application-specific optimization for optimum MWI performance. To avoid, however, the tedious and potentially biased manual data curation connected to optimization, we established an R-based workflow for automating this task. The workflow consists of two parts. Part 1 creates an MS1 spectral library by performing peak detection, spectral deconvolution and target peak assignment based on density estimation. Part 2 analyzes ion relationships within the library and returns a list of detected ionization products ranked by their frequency. We applied the workflow to a commercial 634-compound library that was acquired for two chromatographic methods (reverse phase, RP; hydrophilic liquid interaction chromatographic, HILIC) and the two ESI modes (positive, negative). As expected, different frequency distributions of ionization products were found for the two chromatographies. Interestingly, however, some of the differences were expected in terms of solvent chemistries (e.g. [M+NH4]+ in ammonium formate-buffered HILIC) while others indicated more complex ion competition (e.g. abundant [M+K]+, [M+2K-H]+ in HILIC). This demonstrated the relevance of this empirical approach. We further show that MWI accuracy clearly benefitted from derived optimized adduct lists – by adding filters or weighting terms – and present FDR calculations supporting this observation. We conclude that chemistry-aware compound annotation based on the combination of high-throughput library acquisition and statistical analysis holds significant potential for further improvements in nontargeted small molecule HRMS. T2 - ANAKON 2019 CY - Münster, Germany DA - 25.03.2019 KW - Compound annotation KW - Mass spectrometry KW - Electrospray ionization KW - Nontarget analysis KW - Accurate mass PY - 2019 AN - OPUS4-48332 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Jaeger, Carsten T1 - Comparing Nontargeted LC-MS Methods by Co-visualizing Linear Dynamic Range and Chemical Coverage N2 - INTRODUCTION Biological and environmental samples contain thousands of small molecule species that all vary in chemical properties and concentration range. Identifying and quantifying all these chemical entities remains a long-term goal in metabolomics and related systems approaches. Due to its broad selectivity, nontargeted LC-MS is usually the method of choice for broad chemical screening. Optimizing nontargeted LC-MS methods, however, is less straightforward than for targeted methods where sensitivity, specificity, linearity etc. serve as well-established performance criteria. We therefore investigated linear dynamic range (LDR) and chemical classification as alternative performance criteria to guide nontargeted method development. EXPERIMENTAL METHODS LDR was defined as the linear portion of a feature’s response curve over multiple concentration levels. Comparing the LDR of features across methods can be expected to be significantly more robust than comparing signal intensities for a single concentration. To determine LDR for all features, a computational workflow was implemented in the R programming language. For estimating the linear portion of a curve, several mathematical approaches including linear, non-linear and piecewise linear regression were evaluated. Chemical classification was based on ClassyFire, which computes chemical classes for a given structure. To avoid false classifications for incorrectly annotated compounds, we took the following statistical approach. For each compound, multiple likely annotation hypotheses were derived using a recently described workflow[2]. All annotation hypotheses were submitted to ClassyFire and obtained classifications were ranked by frequency. The most frequently suggested class was kept for further analysis. Finally, LDR and chemical classes were visualized together on a molecular network, which was constructed using the well-established MS/MS similarity approach. RESULTS AND DISCUSSION For technical validation of the workflow, several hundred curve fits obtained from the different regression models were reviewed visually. Piecewise linear regression performed the most reliably with respect to the heterogeneous curve shapes of ‘real-life’ features. Validation of chemical classification was performed against a compound library, which showed that 90% of ~450 library compounds were correctly classified using the described approach. Two liquid chromatography methods (HILIC, RPC) as well as two electrospray ionization variants (low/high-temperature ESI) applied to urinary metabolomics were exemplarily studied to test the workflow. Molecular network visualization indicated that of all analytical setups, HILIC/high temperature ESI performed best in terms of high LDR achieved over a wide range of compound classes. Despite one order of magnitude lower sensitivity, HILIC/low temperature ESI showed similar chemical coverage, except for organic nitrogen compounds that were underrepresented compared to high-temperature ESI. Both RPC setups were inferior to the HILIC setups in terms of high-LDR features, supporting previous findings for the given matrix. The higher relative representation of benzenoids and lipids in RPC demonstrated that the workflow successfully captured expected selectivity differences between chromatographies. CONCLUSION When comparing nontargeted LC-MS methods for optimization purposes, ideally all available quantitative and qualitative information should be integrated. The present workflow follows this idea. Visualizing LDR and chemical classes of all features on a molecular network quickly indicated differences in method selectivity that were otherwise difficult to spot. As an automated approach, it is easily applied to repeated optimization steps, enabling effective optimization strategies. T2 - EURACHEM Workshop CY - Tartu, Estonia DA - 20.05.2019 KW - Linear dynamic range KW - Liquid chromatography-mass spectrometry KW - Nontargeted approach KW - Method development KW - Chemical coverage PY - 2019 AN - OPUS4-48333 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Schneider, Rudolf T1 - LC-ELISA as a contribution to the validation of immunoassays N2 - Coupling ELISA and liquid chromatography yields a powerful too to detect cross-reacting substances, interfering matrix compounds and thus to validation of binding assays. T2 - CCQM Workshop: "Advances in Metrology in Chemistry and Biology" CY - Paris, France DA - 08.04.2019 KW - ELISA KW - Immunoassay KW - Validierung PY - 2019 AN - OPUS4-48322 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -