TY - JOUR A1 - Friedrich, Jörg Florian A1 - Wigan, L. A1 - Unger, Wolfgang A1 - Lippitz, Andreas A1 - Erdmann, J. A1 - Gorsler, H.-V. T1 - Barrier properties of plasma and chemically fluorinated polypropylene and polyethyleneterephthalate N2 - The functionalization, perfluorination or an coating of polypropylene (PP) and polyethyleneterephthalate (PET) surfaces in different plasma atmospheres and in an F[2] + N[2] gas mixture were investigated. The aim of this work was to form a barrier layer against solvent and fuel permeation. Typical test solvents were n-pentane, toluene, tetrachloroethylene and mixtures of n-pentane and methanol. The permeation was gravimetrically measured. The permeation of the solvent mixtures was analyzed by mass spectrometry and Fourier transform IR spectroscopy. The permeation of the solvent mixtures through the plasma-modified polymer samples was associated with increased absorption of polar solvent components in the polymer film. The thickness of the plasma-fluorinated PP surface layer was 10-100 nm and that of chemically fluorinated PP about 5000 nm. Nearly the same barrier efficiency was measured for both plasma- and chemically fluorinated samples. T2 - International Conference on Plasma Surface Engineering No. 4 CY - Garmisch-Partenkirchen, Germany DA - 1994-09-19 KW - Plasma KW - Fluor KW - Plasmapolymer KW - Sperrschicht KW - Permeation PY - 1995 UR - http://cat.inist.fr/?aModele=afficheN&cpsidt=3158319 SN - 0257-8972 VL - 74-75 IS - 1-3 SP - 910 EP - 918 PB - Elsevier Science CY - Lausanne AN - OPUS4-628 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lippitz, Andreas A1 - Koprinarov, Ivaylo A1 - Friedrich, Jörg Florian A1 - Unger, Wolfgang A1 - Weiss, K. A1 - Wöll, Ch. T1 - Surface analysis of metaillized poly(bisphenol A cabonate) films by x-ray absorption spectroscopy (NEXAFS) KW - NEXAFS KW - Röntgenadsorptionsspektroskopie KW - Oberflächenanalyse KW - Film, metallisiert KW - Polymeroberfläche PY - 1996 SN - 0032-3861 SN - 1873-2291 VL - 37 IS - 14 SP - 3157 EP - 3160 PB - Springer CY - Berlin AN - OPUS4-649 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Lippitz, Andreas A1 - Friedrich, Jörg Florian A1 - Unger, Wolfgang A1 - Schertel, A. A1 - Wöll, Ch. T1 - Surface analysis of partially crystalline and amorphous poly(ethylene terephthalate) samples by x-ray absorption spectroscopy (NEXAFS) KW - NEXAFS KW - Röntgenadsorptionsspektroskopie KW - Oberflächenanalyse KW - Polymeroberfläche PY - 1996 SN - 0032-3861 SN - 1873-2291 VL - 37 IS - 14 SP - 3151 EP - 3155 PB - Springer CY - Berlin AN - OPUS4-650 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Lippitz, Andreas A1 - Koprinarov, Ivaylo A1 - Friedrich, Jörg Florian A1 - Unger, Wolfgang A1 - Schertel, A. A1 - Wöll, Ch. T1 - NEXAFS analysis of a plasma treated, partially crystalline poly(ehtylene terephtalate) surface KW - NEXAFS KW - Röntgenstrukturanalyse KW - Oberflächen behandeln KW - Plasma PY - 1996 SN - 0179-4159 SP - 279 EP - 281 PB - Berliner Elektronenspeicherring-Gesellschaft für Synchrotronstrahlung CY - Berlin AN - OPUS4-681 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Unger, Wolfgang A1 - Lippitz, Andreas A1 - Gross, Thomas A1 - Friedrich, Jörg Florian A1 - Wöll, Ch. A1 - Nick, L. T1 - The Use of Octadecyltrichlorosilane Self-Assembled Layers as a Model for the Assessment of Plasma Treatment and Metallization Effects on Polyolefins N2 - Self-assembled octadecyltrichlorosilane (CH3(CH2)17SiCl3, OTS) films were deposited on an oxidized silicon wafer. They were carefully exposed to a low-pressure oxygen direct current (dc) plasma and/or Cr vapor. Subsequently, they were characterized by X-ray photoelectron spectroscopy, near-edge X-ray absorption fine structure spectroscopy, and atomic force microscopy. Detailed information on the oxygen functionalization and the molecular conformation of the OTS films was obtained. The main result was that functionalization conditions can be found where the order of the film remains almost unaffected. Similarly, Cr evaporation of pure OTS films revealed only slight effects on the order in the film. Cr evaporation of an ordered but functionalized OTS film immediately changes its state toward a fully isotropic one. In the course of interaction, oxygen sites at the surface of the functionalized OTS film are reduced whereas Cr becomes oxidized. A redox reaction scheme is proposed for this interfacial reaction. Finally, it is concluded that the given study should be of importance for advanced plasma processing of polyolefins. KW - NEXAFS KW - OTS Self-Assembled Layers PY - 1999 DO - https://doi.org/10.1021/la981174l SN - 0743-7463 SN - 1520-5827 VL - 15 IS - 4 SP - 1161 EP - 1166 PB - American Chemical Society CY - Washington, DC AN - OPUS4-808 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Friedrich, Jörg Florian A1 - Koprinarov, Ivaylo A1 - Giebler, Rainer A1 - Lippitz, Andreas A1 - Unger, Wolfgang T1 - Reactions and Intermediates at the Metal-Polymer Interface as Observed by XPS and NEXAFS Spectroscopy KW - XPS KW - NEXAFS KW - Interfacial polymer-metal redox reactions KW - Chromium-polymer intermediates KW - Near edge X-ray absorption fine structure spectroscopy KW - Adhesion KW - Polymer-metal bonds KW - Polymer-aluminium bonds KW - Polymer-copper bonds PY - 1999 SN - 0021-8464 SN - 1545-5823 VL - 71 SP - 297 EP - 321 PB - Gordon & Breach CY - New York, NY AN - OPUS4-798 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Russo, Francesco Friedrich T1 - Upscaling of spectral libraries for HREI- MS based non target analytics N2 - Gas Chromatography coupled with Electron Ionisation Mass Spectrometry (GC-EI-MS) is a well-established technique which, in combination with spectral libraries, has the potential to identify compounds in a sample. Nevertheless, most libraries are dominated by spectra with nominal mass resolution which does not allow to make full use of the data generated by modern high-resolution instruments. The production of high-resolution spectral library is time consuming and expensive, while in silico fragmentation tools that are capable of generating HR mass spectra are still too computationally intensive. We explored the alternative of using ML models to upscale existing spectral libraries. The models were trained with spectra from the RECETOX metabolome (DOI: 10.5281/zenodo.5483564), RECETOX Exposome (DOI: 10.5281/zenodo.4471216), and MassBank (10.5281/zenodo.7436394) HR-GC-MS libraries. The model was used to generate a synthetic library which was compared with a synthetic library simulated with CFM-ID (DOI: 10.1021/acs.analchem.6b01622). T2 - ANAKON 2023 CY - Vienna, Austria DA - 11.04.2023 KW - ML KW - GC-MS KW - EI-MS PY - 2023 AN - OPUS4-57358 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoffmann, Katrin A1 - Mix, Renate A1 - Resch-Genger, Ute A1 - Friedrich, Jörg Florian T1 - Fluorescence Measurements on Functionalized Polymer Surfaces - Problems and Troubleshooting KW - Fluorescence spectroscopy KW - Polymer functionalization KW - Surface labeling KW - Pyrylium label PY - 2008 DO - https://doi.org/10.1196/annals.1430.015 SN - 0077-8923 SN - 1749-6632 SN - 0094-8500 VL - 1130 SP - 28 EP - 34 PB - New York Academy of Sciences CY - New York, NY AN - OPUS4-17567 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Nowatzky, Yannek A1 - Russo, Francesco Friedrich A1 - Lisec, Jan A1 - Kister, Alexander A1 - Reinert, Knut A1 - Muth, Thilo A1 - Benner, Philipp T1 - FIORA: Local neighborhood-based prediction of compound mass spectra from single fragmentation events N2 - Non-targeted metabolomics holds great promise for advancing precision medicine and biomarker discovery. However, identifying compounds from tandem mass spectra remains a challenging task due to the incomplete nature of spectral reference libraries. Augmenting these libraries with simulated mass spectra can provide the necessary references to resolve unmatched spectra, but generating high-quality data is difficult. In this study, we present FIORA, an open-source graph neural network designed to simulate tandem mass spectra. Our main contribution lies in utilizing the molecular neighborhood of bonds to learn breaking patterns and derive fragment ion probabilities. FIORA not only surpasses state-of-the-art fragmentation algorithms, ICEBERG and CFM-ID, in prediction quality, but also facilitates the prediction of additional features, such as retention time and collision cross section. Utilizing GPU acceleration, FIORA enables rapid validation of putative compound annotations and large-scale expansion of spectral reference libraries with high-quality predictions. KW - Metabolomics KW - Machine Learning KW - Mass spectrometry KW - Bioinformatics PY - 2025 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-627585 DO - https://doi.org/10.1038/s41467-025-57422-4 SN - 2041-1723 VL - 16 IS - 1 SP - 1 EP - 17 PB - Springer Science and Business Media LLC AN - OPUS4-62758 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Russo, Francesco Friedrich T1 - Upscaling of spectral libraries for HR- EI-MS based non target analytics N2 - Non-target (NT) mass spectrometry techniques play a crucial role in metabolomics applications, particularly in areas such as environmental safety. Soft ionization methods, such as electrospray ionization (ESI), are commonly employed due to their ability to generate spectra containing molecular ions, aiding in the identification of unknown peaks. However, ESI may fail to ionize certain compounds effectively, resulting in their absence in NT approaches. In contrast, hard ionization methods like electron impact (EI) can ionize a wide range of compounds but often lack information about the molecular ion. Although extensive databases of EI spectra exist, their nominal mass resolution (NR) limits their utility for modern high-resolution (HR) EI mass spectrometers. Here, the often-applied conversion of HR spectra to nominal mass leads to the loss of unique characteristics, i.e. by grouping distinct masses into more ambiguous nominal masses. Our study aims to (i) quantify the negative impact of such a binning approach and (ii) develop a machine learning (ML) tool capable of enhancing existing nominal mass spectral libraries. In the initial phase, we employed the RECETOX Exposome HR-[EI+]-MS library to assess the influence of HR spectra on identification. We compared the dot product of each spectrum against all others, utilizing bin sizes of 0.001 and 1 Da. The difference in dot product between the second-best candidate and the query spectrum (the best candidate, with a score of 1) was calculated for both HR and nominal mass spectra. Subsequently, we explored the application of ML techniques to predict HR spectra from nominal mass spectra using the before mentioned dataset. Preliminary findings demonstrate the potential of high-resolution spectral libraries. As anticipated, HR spectra consistently exhibited lower similarity scores for the second candidate. This observation likely stems from the high redundancy and resulting ambiguity associated with nominal masses. Even after eliminating spectra containing multiple HR masses mapped to the same nominal mass, the aforementioned trend persisted. Furthermore, initial investigations into ML have revealed its ability to predict up to 40% of HR masses within a 10 mDa precision window. T2 - Tag der Chemie 2023 CY - Berlin, Deutschland DA - 05.07.2023 KW - HR-EI-MS KW - ML PY - 2023 AN - OPUS4-58172 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoffmann, Katrin A1 - Resch-Genger, Ute A1 - Mix, Renate A1 - Friedrich, Jörg Florian T1 - Fluorescence Spectroscopic Studies on Plasma-Chemically Modified Polymer Surfaces with Fluorophore-Labeled Functionalities N2 - Molecular engineering of polymer surfaces that includes the attachment of functional molecules to existing or previously generated reactive chemical groups like e.g., - OH, - NH2, or - CHO requires simple strategies and tools for the controlled generation of surface functionalities and their derivatization as well as for their identification and eventually quantification. Here, we systematically investigate the plasma-chemical surface modification of polypropylene films in combination with dansyl labeling chemistry and conventional, yet costly, XPS and highly sensitive fluorescence spectroscopy for the detection of surface groups. Based on these results, the potential of and requirements on the fluorometric characterization and quantification of surfaces functionalities are discussed. KW - Fluorescence spectroscopy KW - Surface functionalization KW - Covalent labeling of polymer surfaces KW - Plasma modification KW - Fluorescent probe PY - 2006 DO - https://doi.org/10.1007/s10895-006-0076-x SN - 1053-0509 SN - 1573-4994 VL - 16 IS - 3 SP - 441 EP - 448 PB - Plenum Publ. Corp. CY - New York, NY AN - OPUS4-12560 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Russo, Francesco Friedrich T1 - Low energy-electron ionisation mass spectrometry in non-targeted analysis N2 - The high throughput and sensitivity of mass spectrometry has resulted in a broad application in non-targeted screenings (NTS). Gas chromatography electron ionisation mass spectrometry (GC-EI-MS) methods show high reproducibility of fragmentation patterns, good separation, and vast spectral libraries. A significant disadvantage of standard 70 eV EI is the high degree of fragmentation with a possible loss of the molecular ion signal. The loss of molecular ion signal results in an increased difficulty in identifying compounds absent from spectral libraries as it precludes a straightforward molecular formula assignment. The high degree of fragmentation, and the resulting depletion of high m/z signals, also results in a reduced discriminatory power. The disadvantages of EI-MS are approached by soft ionisation techniques and, more recently, low energy (LE) EI-MS. LE-EI is a softer version of EI, which keeps high similarity with the standard 70 eV EI spectra and the good chromatographic properties of GC, while reducing the depletion of higher m/z ion signals. LE-EI-MS has been applied doping analytics[1], metabolomics[2], and fingerprinting of foods[3]. Our objective is the comparison of LE-EI-MS to alternative soft ionisation methods, e.g. APCI-MS, and the development of a NTS workflow for LE-EI-MS, including a highly automated data processing and annotation pipeline. In a first phase 13 compound libraries (705 compounds) will be measured at 14, 18, and 70 eV. Molecular ion abundance and similarity to standard 70 eV spectra are going to be evaluated. Furthermore, common neutral losses and fragments will be identified and included into an annotation tool. If the tool shows satisfying performance, it will be published (either as a standalone package or as an expansion to the InterpretMSSpectrum[4, 5] R package). T2 - ANAKON 2025 CY - Leipzig, Germany DA - 10.03.2025 KW - Mass Spectrometry (MS) KW - Low Energy Electron Ionisation Mass Spectrometry (LE-EI-MS) KW - Non-tagreted analysis PY - 2025 AN - OPUS4-62781 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Friedrich, Jörg Florian A1 - Kühn, Gerhard A1 - Mix, Renate A1 - Hoffmann, Katrin A1 - Resch-Genger, Ute T1 - Tailoring of polymer surfaces with monotype functional groups of variable density using chemical and plasma chemical processes N2 - Polymer surfaces were modified in low-pressure glow discharge plasmas for introduction of monotype functional groups of different type and density. For this purpose three ways are selected, (i) oxygen plasma treatment followed by wet-chemical reduction of O functional groups to OH groups, (ii) plasma bromination for introducing C - Br groups and (iii) coating by deposition of thin plasma (co-) polymerized layers of functional groups-bearing monomers with OH, NH2, COOH, epoxy etc. functionalities. Subsequently, these groups were used as anchoring points for chemical grafting of spacer molecules, oligomers, prepolymers, fluorescent labels, ionic and nucleic acid residues, employing different chemical routes. The yield in monosort functional groups at polymer surfaces ranged from 10–14 (process i), 20–40 (process ii) and 18–31 groups per 100 C atoms (process iii) as measured by XPS after derivatization. The consumption of functional groups amounted to 40–90% of all functionalities present at the surface and depended on the dimensions of grafted molecules. For infinitely variably tuning the number of functional groups process iii was performed as copolymerization of a functional group-carrying comonomer with a non-functionalized (“chain-extending”) comonomer. KW - Introduction of functional groups KW - Plasma modification KW - Reactions at Polymer surfaces PY - 2006 SN - 0340-255x SN - 1437-8027 VL - 132 SP - 62 EP - 71 PB - Springer CY - Berlin AN - OPUS4-12515 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Gottschalk, Götz-Friedrich A1 - Chaurasia, Prashant Kumar A1 - Goecke, Sven-Frithjof T1 - Zero-defect Printing with DED-GMA via Adaptive Controls N2 - Gas metal arc assisted directed energy deposition (DED-GMA) is a metal additive manufacturing process for fabricating large-scale parts with a higher printing rate. An accurate monitoring and control of the melt pool geometric features is critical for printing zero-defect parts. In this study, the melt pool thermography is used for the real-time detection of the melt pool boundary, centreline, and transient cooling time using an efficient deep learning technique. The presented real-time process monitoring and control methodology using deep learning allows adaptive control of the DED-GMA process. T2 - Twenty-Second International Conference on Flow Dynamics (ICFD 2025) CY - Sendai, Japan DA - 10.11.2025 KW - Additive manufacturing KW - DED-Arc KW - Monitoring KW - Control PY - 2025 SP - 1332 EP - 1335 AN - OPUS4-64837 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Hoffmann, Katrin A1 - Mix, Renate A1 - Friedrich, Jörg Florian A1 - Resch-Genger, Ute ED - Geddes, C.D. T1 - Spectroscopic characterization of plasma - Chemically functionalized and fluorophore-labeled polymer surfaces N2 - The potential of spectrofluorometry and fluorescence microscopy for the characterization and quantification of different functionalities like OH and NH2 groups at plasma-chemically modified polymer surfaces is assessed using traditional reactive dyes such as dansyl derivatives and a sophisticated VIS-excitable chromogenic and fluorogenic pyrylium label showing binding-induced spectral and intensity changes in absorption and emission. Aiming at an improved fluorometric surface analysis, based upon these measurements, several sources of uncertainty inherent to fluorescence measurements are illustrated ranging from environment-dependent dye absorption and emission features over spectral correction and nonspecific adsorption to the critical influence of label choice on the measured background. Solutions to these drawbacks are given thereby underlining the potential of fluorometry for surface analysis. KW - Polymer functionalization KW - Plasma modification KW - Fluorescence spectroscopy KW - Surface labeling PY - 2010 SN - 978-1-4419-0828-5 DO - https://doi.org/10.1007/978-1-4419-1260-2_6 N1 - Serientitel: Reviews in Fluorescence – Series title: Reviews in Fluorescence VL - 5 SP - 139 EP - 160 PB - Springer Science + Business Media AN - OPUS4-21274 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mix, Renate A1 - Hoffmann, Katrin A1 - Buschmann, H.-J. A1 - Friedrich, Jörg Florian A1 - Resch-Genger, Ute T1 - Anbindung von Fluoreszenzfarbstoffen an plasmachemisch funktionalisierte und Cucurbituril-modifizierte Oberflächen N2 - Plasmapolymerisierte Allylaminschichten (50 nm) wurden auf Polypropylenfolien abgeschieden. Die auf diese Weise generierte NH2-funktionalisierte Polymeroberfläche wurde mit Xanthen-Fluorophoren chemisch umgesetzt. Da die Farbstoff-gekoppelten Folien nur geringe Fluoreszenz aufwiesen, wurden zwei Wege zur möglichen Entkopplung der Farbstoffe von der Oberfläche und damit zur Erhöhung der Fluoreszenzintensität getestet. Als erstes wurde ein Spacer durch die Umsetzung der primären Aminogruppen mit Glutaraldehyd und der nachfolgenden Kettenverlängerung mit Diaminohexan eingeführt. Diese nachfolgende Reaktion ergab eine spacergebundene NH2-Oberfläche, die analog der Allylaminschicht mit den Farbstoffen umgesetzt wurde. Als weiterer Weg wurde der Zusatz einer geeigneten Käfigverbindung, des Cucurbit[6]urils, getestet. Die spacergebundenen und zusätzlich mit Cucurbituril modifizierten aminofunktionellen Oberflächen zeigten nach der Farbstoffankopplung eine verbesserte Fluoreszenzintensität. KW - Fluoreszenz KW - Spacer KW - Cucurbituril PY - 2007 DO - https://doi.org/10.1002/vipr.200700329 SN - 0947-076X SN - 1522-2454 VL - 19 IS - 5 SP - 31 EP - 37 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-16000 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoffmann, Katrin A1 - Mix, Renate A1 - Friedrich, Jörg Florian A1 - Buschmann, H.-J. A1 - Resch-Genger, Ute T1 - Anchoring of Fluorophores to plasma-chemically modified polymer surfaces and the effect of Cucurbit[6]uril on dye emission N2 - Polypropylene supports were functionalized by plasma-deposition of polymeric allylamine layers. The surface amino groups generated were wet-chemically reacted with xanthene dyes resulting in fluorescent polymer films. The effect of polymer-attachment of the dyes on their emission features was studied fluorometrically and different methods were tested to improve the fluorescence properties of the films. Modification with cucurbit[6]uril (CB6) yields a moderately enhanced fluorescence as well as an improved photostability. The observed effect is most likely due to CB6-induced rigidization of the linker molecules which seems to reduce fluorescence quenching dye–dye and fluorophore–surface interactions. KW - Fluorescence KW - Cucurbituril KW - Surface modification KW - Plasma functionalization KW - Polymer surface KW - Xanthene dyes PY - 2009 DO - https://doi.org/10.1007/s10895-008-0407-1 SN - 1053-0509 SN - 1573-4994 VL - 19 SP - 229 EP - 237 PB - Plenum Publ. Corp. CY - New York, NY AN - OPUS4-19154 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Mix, Renate A1 - Hoffmann, Katrin A1 - Resch-Genger, Ute A1 - Decker, Renate A1 - Friedrich, Jörg Florian ED - Mittal, K. T1 - Covalent coupling of fluorophores to polymer surface-bonded functional groups KW - Plasma modification KW - Fluorescence KW - Surface functionalization KW - Reactions at polymer surfaces KW - Spectroscopy KW - Quantification PY - 2007 SN - 978-90-6764-453-2 VL - 4 SP - 171 EP - 191 PB - VSP CY - Utrecht AN - OPUS4-14867 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Russo, Francesco Friedrich T1 - Gas chromatography low energy-electron ionisation mass spectrometry (GC LE EI MS) as a softer ionisation method for non-targeted analysis N2 - Mass spectrometry (MS)-based non-targeted screening (NTS) methods are important tools due to their high throughput and sensitivity. The high throughput and sensitivity have contributed to the method’s increased adoption in forensic, health, and environmental sciences. Gas chromatography electron ionisation mass spectrometry (GC-EI-MS) methods in particular show high reproducibility of fragmentation patterns and have the advantage of vast spectral libraries. Nevertheless, the high energy imparted to molecules by standard 70 eV EI sources frequently results in a loss of the molecular ion signal. The depleted molecular ion signal renders the identification of compounds not included in spectral libraries more difficult, as straightforward molecular formula assignment is not achieved. Furthermore, the high degree of fragmentation and the resulting depletion of signals with high m/z, leads to reduced discriminatory power. Soft ionisation techniques alleviate the inherent disadvantages of EI-MS in molecular formula determination but do not harness the knowledge stored in EI spectral libraries. Low energy (LE)-EI-MS, being a softer version of EI, has recently seen increased interest. LE-EI-MS keeps high spectral similarity with the standard 70 eV EI while reducing the depletion of signals of molecular ions and of higher m/z ions. The hyphenation of LE-EI-MS to GC is straightforward, keeping the high chromatographic resolution. LE-EI-MS has shown promise in fluxomics [1], doping analytics [2, 3], metabolomics [4], fingerprinting of foods [5, 6], and the identification of isomers in motor oil mixtures [7]. Our objective is the comparison of LE-EI-MS to alternative soft ionisation methods, e.g. APCI-MS, and the development of a non-targeted LE-EI-MS workflow, including highly automated data processing and annotation pipeline. In a first phase 13 compound libraries are measured at 14, 18, and 70 eV. Molecular ion abundance and similarity to standard 70 eV spectra are evaluated. Furthermore, common neutral losses and fragments are identified and included as an extension of a previously published annotation tool (R package InterpretMSSpectrum [8, 9]). T2 - Adlershofer Forschungforum CY - Berlin, Germany DA - 11.11.2024 KW - Mass Spectrometry (MS) KW - Non-targeted screenings (NTS) KW - Gas Chromatography (GC) KW - Low Energy Electron Ionisation Mass Spectrometry (LE-EI-MS) PY - 2024 AN - OPUS4-61666 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Hoffmann, Katrin A1 - Mix, Renate A1 - Resch-Genger, Ute A1 - Friedrich, Jörg Florian T1 - Monitoring of Amino Functionalities on Plasma-Chemically Modified Polypropylene Supports with a Chromogenic and Fluorogenic Pyrylium Reporter N2 - A straightforward strategy toward the sensitive fluorometric detection of primary amino groups on plasma-chemically modified polypropylene supports is presented, exploiting the transformation of the sterically nonhindered pyrylium dye Py-1 into its pyridinium counterpart. The reaction-induced blue-shifted absorption and emission bands and an increased fluorescence quantum yield provide the basis for the spectroscopic distinction between covalently bound and free, that is, nonspecifically adsorbed label molecules. With this label, for the first time, plasma-chemically introduced amino functionalities could be monitored on the surface of a polymer film employing fluorescence spectroscopy and confocal laser scanning microscopy. KW - Fluorescence spectroscopy KW - Surface characterization KW - Covalent labeling KW - Plasma modification KW - Fluorescent label PY - 2007 UR - http://pubs.acs.org/cgi-bin/abstract.cgi/langd5/2007/23/i16/abs/la7004908.html SN - 0743-7463 SN - 1520-5827 VL - 23 IS - 16 SP - 8411 EP - 8416 PB - American Chemical Society CY - Washington, DC AN - OPUS4-15717 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - CONF A1 - Mix, Renate A1 - Hoffmann, Katrin A1 - Decker, Renate A1 - Friedrich, Jörg Florian A1 - Resch-Genger, Ute ED - Blasek, G. T1 - Möglichkeiten der kovalenten Anbindung von Funktionsmolekülen an Polymeroberflächen T2 - 13. Neues Dresdner Vakuumtechnisches Kolloquium "Beschichtung und Modifizierung von Kunststoffoberflächen" CY - Dresden, Deutschland DA - 2005-10-13 PY - 2005 SP - 35 EP - 41 PB - VDI-Verl. CY - Dresden AN - OPUS4-11946 LA - deu AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -