TY - JOUR A1 - Kober, Liane A1 - Schaefer, Paul A1 - Hollert, Henner A1 - Frohme, Marcus T1 - A novel strategy for high-throughput sample collection, analysis and visualization of explosives' concentrations for contaminated areas JF - International Journal of Environmental Science and Technology N2 - The use of explosives has led to a widespread distribution of 2,4,6-trinitrotoluene (TNT) and its by- and degradation products in the soil on former production and testing sites. The investigation of those large contaminated sites is so far based on a few selected soil samples, due to high costs of conventional HPLC and GC analysis, although huge differences in concentrations can already be found in small areas and different collection depths. We introduce a novel high-throughput screening system for those areas, which combines a smartphone-based collection of GPS data and soil characteristics with a fast MALDI-TOF MS quantification of explosives in soil sample extracts and finally a heatmap visualization of the explosives’ spread in soil and an analysis of correlation between concentrations and soil characteristics. The analysis of a 400 m2 area presented an extensive contamination with TNT and lower concentrations of the degradation and by-products aminodinitrotoluenes (ADNT) and dinitrotoluenes (DNT) next to a former production facility for TNT. The contamination decreased in deeper soil levels and depended on the soil type. Pure humus samples showed significantly lower contaminations compared to sand and humus/sand mixtures, which is likely to be caused by an increased binding potential of the humic material. No correlation was found between the vegetation and the concentration of explosives. Since the results were obtained and visualized within several hours, the MALDI-TOF MS based comprehensive screening and heatmap analysis might be valuable for a fast and high-throughput characterization of contaminated areas. KW - 2,4,6-trinitrotoluene KW - explosives KW - heatmap KW - MALDI-TOF MS KW - risk analysis KW - smartphone Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:526-opus4-15981 SN - 1735-2630 VL - 20 IS - 2 SP - 1399 EP - 1410 PB - Springer Nature ER - TY - JOUR A1 - Kober, Liane A1 - Meyer-Alert, Henriette A1 - Grienitz, Desirée A1 - Hollert, Henner A1 - Frohme, Marcus T1 - Intact cell mass spectrometry as a rapid and specific tool for the differentiation of toxic effects in cell-based ecotoxicological test systems JF - Analytical and Bioanalytical Chemistry N2 - In the last few decades, MALDI-TOF MS has become a useful technique not only in proteomics, but also as a fast and specific tool for whole cell analysis through intact cell mass spectrometry (IC-MS). The present study evaluated IC-MS as a novel tool for the detection of distinct patterns that can be observed after exposure to a certain toxin or concentration by utilizing the eukaryotic fish cell line RTL-W1. Two different viability assays were performed to define the range for IC-MS investigations, each of which employing copper sulfate, acridine, and β-naphthoflavone (BNF) as model compounds for several classes of environmental toxins. The IC-MS of RTL-W1 cells revealed not only specific spectral patterns for the various toxins, but also that the concentration used had an effect on RTL-W1 profiles. After the exposure with copper sulfate and acridine, the spectra of RTL-W1 showed a significant increase of certain peaks in the higher mass range (m/z >7000), which is probably attributed to the apoptosis of RTL-W1. On the contrary, exposure to BNF showed a distinct change of ion abundances only in the lower mass range (m/z <7000). Furthermore, a set of mass peaks could be identified as a specific biomarker for a single toxin treatment, so IC-MS demonstrates a new method for the distinction of toxic effects in fish cells. Due to fast sample preparation and high throughput, IC-MS offers great potential for ecotoxicological studies to investigate cellular effects of different substances and complex environmental samples. KW - RTL-W1 KW - intact cell mass spectrometry KW - MALDI KW - acridine KW - β-Naphthoflavone KW - copper sulfate Y1 - 2015 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:526-opus4-5900 SN - 1618-2650 VL - 407 IS - 25 SP - 7721 EP - 7731 ER - TY - GEN A1 - Gering, Vanessa A1 - Kober, Liane A1 - Brödel, Oliver A1 - Koskei, Richard A1 - Mugendi, Beatrice A1 - Frohme, Marcus T1 - LC-MS/MS als Methode zur Detektion und Quantifizierung der Inhaltsstoffe in Kaffee T2 - Wissenschaftliche Beiträge 2017 N2 - Kaffee ist das wohl populärste Heißgetränk weltweit. Zwei botanische Arten sind für den Weltmarkt von Bedeutung und unterscheiden sich bezüglich ihres Anbaugebietes und der Inhaltsstoffe. Kaffee enthält über 850 bisher identifizierte Aromastoffe, welche den Geschmack bilden. Außerdem haben die Prozessierung der geernteten Kirsche bis zur Bohne, das Röstprofil und das Aufbrühen einen großen Einfluss darauf. In dieser Arbeit wurde die Auswirkung der Prozessierungsmethode auf ausgewählte Inhaltsstoffe mit Hilfe der Flüsssig-Chromatographie-Tandem-Massenspektroskopie (LC-MS/MS) untersucht. Dafür wurden drei Prozessierungsmethoden, die unterschiedlich viel Wasser für das Ablösen des Fruchtfleisches von den Kaffeekirschen benötigen, und zwei Kultursorten miteinander verglichen. Die Ergebnisse zeigten einen geringfügig höheren Gehalt der zwei wichtigsten Inhaltsstoffe Koffein und Chlorogensäure in den Bohnen, bei deren Prozessierung im Eco-Pulper-Verfahren weniger Wasser eingesetzt wurde. Bis auf einen verringerten Gehalt an Saccharose wurde für weitere wichtige Inhaltsstoffe (Acrylamid, Niacin, Zitronensäure und Vanillin) kein signifikanter Unterschied bei höherem Wassereinsatz gefunden. Insofern man die untersuchten Inhaltsstoffe als Qualitätsmarker betrachtet, ist im Vergleich zu den anderen Prozessierungsmethoden das Eco-Pulper-Verfahren die beste Wahl, insbesondere da es als wassersparende Methode einen entscheidenden Beitrag zur Nachhaltigkeit des Kaffeeanbaus leistet. N2 - Coffee is the most popular soft drink in the world. Two botanical species of coffee are important for the world market and differ not only in their area of cultivation but also their components. Coffee contains more than 850 aromatic compounds which constitute its taste and flavour. Also, the method selected for the processing from the harvested cherry to the bean, the roasting profile, and the method of brewing are relevant. In this work, liquid chromatography tandem-mass-spectroscopy (LC-MS/MS) is used to investigate how the processing method influences selected aromatic compounds. Thus, three different processing methods differing in the amount of water needed for separating the coffee beans from the cherries, and two cultivars were compared. The results showed slightly higher concentrations of the caffeine and chlorogenic acid components in coffee processed with less water (the eco-pulper method). Apart from a reduced sucrose concentration, we found no significant difference in other important compounds (acrylamide, niacin, citric acid and vanillin) when plenty of water was used. Taking the investigated compounds as quality markers, the eco-pulper method is the best choice among the processing methods, especially since it conserves water, which could therefore significantly contribute to a sustainable cultivation of coffee. Y1 - 2017 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:526-opus4-9362 SN - 0949-8214 VL - 21 SP - 7 EP - 12 ER - TY - GEN A1 - Kober, Liane A1 - Hanschke, Christian A1 - Macholz, Rainer A1 - Frohme, Marcus T1 - Die einfache Extraktion und Quantifizierung von sprengstofftypischen Verbindungen in Bodenproben über LC-MS/MS T2 - Wissenschaftliche Beiträge 2018 N2 - Die Kontamination von Flächen mit Rüstungsaltlasten durch sprengstofftypische Verbindungen (STV) wie 2,4,6-Trinitrotoluol (TNT) ist nach wie vor ein großes Risiko für Gesundheit und Umwelt. Die Hochdruckflüssigchromatographie (HPLC) ist in Kombination mit der Tandem-Massenspektrometrie (MS/MS) ein besonders sensitives und exaktes Verfahren zur Konzentrationsbestimmung derartiger Umweltkontaminanten. Jedoch benötigen die derzeit eingesetzten Methoden zur Extraktion und Quantifizierung viel Zeit und Bodenmaterial. Wir haben daher eine 20-minütige LC-MS/MS-Methode entwickelt, die in einer Probe simultan acht STV qualitativ und quantitativ nachweisen kann. Im Vergleich zur EPA-Referenzmethode konnte bei der Extraktion die eingesetzte Bodenmenge von 10 g auf 2 g reduziert und die Extraktionsdauer von 18 h auf 30 min verkürzt werden. Die abschließende Validierung zeigte eine gute Reproduzierbarkeit und mit etablierten Protokollen vergleichbare Detektions- (LOD) und Quantifizierungslimits (LOQ), so dass die optimierten Methoden für eine schnelle und zuverlässige Analyse von Realproben eingesetzt werden konnten. N2 - Soil contamination on former military sites with explosives-related compounds (STV) such as 2,4,6-trinitrotoluene (TNT) is still a major health and environmental threat. High pressure liquid chromatography (HPLC) combined with tandem mass spectrometry (MS/MS) is a very sensitive and precise method to detect such environmental contaminants. However, currently used extraction and quantification methods often need a long time and a high sample amount. Thus, we developed an LC-MS/MS method that detects and quantifies eight explosives simultaneously in only 20 min. Compared to the EPA reference method, the amount of soil was reduced from 10 g to 2 g and the extraction time shortened from 18 h to 30 min. The validation revealed a good reproducibility of the fast analysis process. Limits of detection (LOD) and quantification (LOQ) were comparable to established protocols. Hence, the optimized methods were used for a fast and reliable quantification of STV in soil samples of a former military site. Y1 - 2018 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:526-opus4-10219 SN - 0949-8214 VL - 22 SP - 7 EP - 16 ER - TY - JOUR A1 - Kober, Liane A1 - Hollert, Henner A1 - Frohme, Marcus T1 - Quantification of nitroaromatic explosives in contaminated soil using MALDI-TOF mass spectrometry JF - Analytical and Bioanalytical Chemistry N2 - Contamination from various sources is a global environmental and health threat, with mining and military activities in particular having spread nitroaromatic compounds, such as 2,4,6-trinitrotoluene and its degradation products and by-products, to the soil. The investigation and monitoring of large contaminated areas requires new detection methods since the established ones are expensive and time-consuming. Hence, we established a matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI--TOF MS) method using 1,5-diaminonaphthalene as the matrix substance and an internal standard for quantification. Analyzing standard substances, we found specific signals for radical and fragment ions of different nitrotoluenes and nitrobenzenes with good reproducibility and detection limits down to 0.25 ng/μL. The analysis of soil sample extracts from a former production site showed clear signals for 2,4,6-trinitrotoluene and the primary degradation products aminodinitrotoluenes. Furthermore, quantification gave results comparable to those obtained by conventional liquid chromatography--tandem mass spectrometry analysis. The MALDI-TOF MS method has a comparatively lower reproducibility, with relative standard deviations of 6% to 20% for multiple measurements of standard solutions and soil sample extracts. Nevertheless, a comparison of both methods revealed the advantages of MALDI-TOF MS analysis of explosive-contaminated areas with regard to costs, time, and handling. Finally, our MALDI-TOF MS method fulfills all the needs for high sample throughput and can therefore be a valuable screening tool for explosive-contaminated areas. KW - explosives KW - soil contamination KW - TNT KW - matrix-assisted laser desorption/ionization quantification Y1 - 2019 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:526-opus4-12388 SN - 1618-2650 VL - 411 IS - 23 SP - 5993 EP - 6003 ER -