@article{HafidiElHatkaSchmitzetal.2024,
  author    = {Hafidi, Youssef and El Hatka, Hicham and Schmitz, Dominik and Krauss, Manuel and Pettrak, J{\"u}rgen and Biel, Markus and Ittobane, Najim},
  title     = {Sustainable soil additives for water and micronutrient supply: swelling and chelating properties of polyaspartic acid hydrogels utilizing newly developed crosslinkers},
  series = {Gels},
  volume    = {10},
  journal   = {Gels},
  number    = {3},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2310-2861},
  doi       = {10.3390/gels10030170},
  pages     = {Artikel 170},
  year      = {2024},
  abstract  = {Drought and water shortage are serious problems in many arid and semi-arid regions. This problem is getting worse and even continues in temperate climatic regions due to climate change. To address this problem, the use of biodegradable hydrogels is increasingly important for the application as water-retaining additives in soil. Furthermore, efficient (micro-)nutrient supply can be provided by the use of tailored hydrogels. Biodegradable polyaspartic acid (PASP) hydrogels with different available (1,6-hexamethylene diamine (HMD) and L-lysine (LYS)) and newly developed crosslinkers based on diesters of glycine (GLY) and (di-)ethylene glycol (DEG and EG, respectively) were synthesized and characterized using Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM) and regarding their swelling properties (kinetic, absorbency under load (AUL)) as well as biodegradability of PASP hydrogel. Copper (II) and zinc (II), respectively, were loaded as micronutrients in two different approaches: in situ with crosslinking and subsequent loading of prepared hydrogels. The results showed successful syntheses of di-glycine-ester-based crosslinkers. Hydrogels with good water-absorbing properties were formed. Moreover, the developed crosslinking agents in combination with the specific reaction conditions resulted in higher water absorbency with increased crosslinker content used in synthesis (10\% vs. 20\%). The prepared hydrogels are candidates for water-storing soil additives due to the biodegradability of PASP, which is shown in an exemple. The incorporation of Cu(II) and Zn(II) ions can provide these micronutrients for plant growth.},
  language  = {en}
}
@article{HoffstadtNikolauszKrafftetal.2024,
  author    = {Hoffstadt, Kevin and Nikolausz, Marcell and Krafft, Simone and Bonatelli, Maria and Kumar, Vivekanantha and Harms, Hauke and Kuperjans, Isabel},
  title     = {Optimization of the ex situ biomethanation of hydrogen and carbon dioxide in a novel meandering plug flow reactor: start-up phase and flexible operation},
  series = {Bioengineering},
  volume    = {11},
  journal   = {Bioengineering},
  number    = {2},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2306-5354},
  doi       = {10.3390/bioengineering11020165},
  pages     = {18 Seiten},
  year      = {2024},
  language  = {en}
}
@article{ElBerguiAbouabdillahBouriougetal.2023,
  author    = {El Bergui, Omnia and Abouabdillah, Aziz and Bourioug, Mohamed and Schmitz, Dominik and Biel, Markus and Aboudrare, Abdellah and Krauss, Manuel and Jomaa, Ahlem and Romuli, Sebastian and M{\"u}ller, Joachim and Fagroud, Mustapha and Bouabid, Rachid},
  title     = {Innovative solutions for drought: Evaluating hydrogel application on onion cultivation (Allium cepa) in Morocco},
  series = {Water},
  volume    = {15},
  journal   = {Water},
  number    = {11},
  publisher = {MDPI},
  address   = {Basel},
  doi       = {10.3390/w15111972},
  pages     = {Artikel 1972},
  year      = {2023},
  abstract  = {Throughout the last decade, and particularly in 2022, water scarcity has become a critical concern in Morocco and other Mediterranean countries. The lack of rainfall during spring was worsened by a succession of heat waves during the summer. To address this drought, innovative solutions, including the use of new technologies such as hydrogels, will be essential to transform agriculture. This paper presents the findings of a study that evaluated the impact of hydrogel application on onion (Allium cepa) cultivation in Meknes, Morocco. The treatments investigated in this study comprised two different types of hydrogel-based soil additives (Arbovit® polyacrylate and Huminsorb® polyacrylate), applied at two rates (30 and 20 kg/ha), and irrigated at two levels of water supply (100\% and 50\% of daily crop evapotranspiration; ETc). Two control treatments were included, without hydrogel application and with both water amounts. The experiment was conducted in an open field using a completely randomized design. The results indicated a significant impact of both hydrogel-type dose and water dose on onion plant growth, as evidenced by various vegetation parameters. Among the hydrogels tested, Huminsorb® Polyacrylate produced the most favorable outcomes, with treatment T9 (100\%, HP, 30 kg/ha) yielding 70.55 t/ha; this represented an increase of 11 t/ha as compared to the 100\% ETc treatment without hydrogel application. Moreover, the combination of hydrogel application with 50\% ETc water stress showed promising results, with treatment T4 (HP, 30 kg, 50\%) producing almost the same yield as the 100\% ETc treatment without hydrogel while saving 208 mm of water.},
  language  = {en}
}
@article{DellmannGloriusLitvinovetal.2023,
  author    = {Dellmann, Sophia Florence and Glorius, J. and Litvinov, Yu A. and Reifarth, R. and Al-Khasawneh, Kafa and Aliotta, M. and Bott, L. and Br{\"u}ckner, Benjamin and Bruno, C. G. and Chen, Ruijiu and Davinson, T. and Dickel, T. and Dillmann, Iris and Dmytriev, D. and Erbacher, P. and Freire-Fern{\´a}ndez, D. and Forstner, Oliver and Geissel, H. and G{\"o}bel, K. and Griffin, Christopher J. and Grisenti, R. and Gumberidze, Alexandre and Haettner, Emma and Hagmann, Siegbert and Heil, M. and Heß, R. and Hillenbrand, P.-M. and Joseph, R. and Jurado, B. and Kozhuharov, Christophor and Kulikov, I. and L{\"o}her, Bastian and Langer, Christoph and Leckenby, Guy and Lederer-Woods, C. and Lestinsky, M. and Litvinov, S. A. and Lorenz, B. A. and Lorenz, E. and Marsh, J. and Menz, Esther Babette and Morgenroth, T. and Petridis, N. and Pibernat, Jerome and Popp, U. and Psaltis, Athanasios and Sanjari, Shahab and Scheidenberger, C. and Sguazzin, M. and Sidhu, Ragandeep Singh and Spillmann, Uwe and Steck, M. and St{\"o}hlker, T. and Surzhykov, A. and Swartz, J. A. and T{\"o}rnqvist, H. and Varga, L. and Vescovi, Diego and Weick, H. and Weigand, M. and Woods, P. and Xing, Y. and Yamaguchi, Taiyo},
  title     = {Proton capture on stored radioactive ¹¹⁸Te ions},
  series = {EPJ Web of Conferences},
  volume    = {279},
  journal   = {EPJ Web of Conferences},
  number    = {Article Number: 11018},
  publisher = {EDP Sciences},
  issn      = {2100-014X},
  doi       = {10.1051/epjconf/202327911018},
  pages     = {1 -- 5},
  year      = {2023},
  abstract  = {Experimental determination of the cross sections of proton capture on radioactive nuclei is extremely difficult. Therefore, it is of substantial interest for the understanding of the production of the p-nuclei. For the first time, a direct measurement of proton-capture cross sections on stored, radioactive ions became possible in an energy range of interest for nuclear astrophysics. The experiment was performed at the Experimental Storage Ring (ESR) at GSI by making use of a sensitive method to measure (p,γ) and (p,n) reactions in inverse kinematics. These reaction channels are of high relevance for the nucleosyn-thesis processes in supernovae, which are among the most violent explosions in the universe and are not yet well understood. The cross section of the ¹¹⁸Te(p,γ) reaction has been measured at energies of 6 MeV/u and 7 MeV/u. The heavy ions interacted with a hydrogen gas jet target. The radiative recombination process of the fully stripped ¹¹⁸Te ions and electrons from the hydrogen target was used as a luminosity monitor. An overview of the experimental method and preliminary results from the ongoing analysis will be presented.},
  language  = {en}
}
@article{TrappLammersEngudaretal.2023,
  author    = {Trapp, Svenja and Lammers, Tom and Engudar, Gokce and Hoehr, Cornelia and Denkova, Antonia G. and Paulßen, Elisabeth and de Kruijff, Robin M.},
  title     = {Membrane-based microfluidic solvent extraction of Ga-68 from aqueous Zn solutions: towards an automated cyclotron production loop},
  series = {EJNMMI Radiopharmacy and Chemistry},
  volume    = {2023},
  journal   = {EJNMMI Radiopharmacy and Chemistry},
  number    = {8, Article number: 9},
  publisher = {Springer Nature},
  issn      = {2365-421X},
  doi       = {10.1186/s41181-023-00195-2},
  pages     = {1 -- 14},
  year      = {2023},
  language  = {en}
}
@article{WeldenJablonskiWegeetal.2021,
  author    = {Welden, Rene and Jablonski, Melanie and Wege, Christina and Keusgen, Michael and Wagner, Patrick Hermann and Wagner, Torsten and Sch{\"o}ning, Michael Josef},
  title     = {Light-Addressable Actuator-Sensor Platform for Monitoring and Manipulation of pH Gradients in Microfluidics: A Case Study with the Enzyme Penicillinase},
  series = {Biosensors},
  volume    = {11},
  journal   = {Biosensors},
  number    = {6},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2079-6374},
  doi       = {10.3390/bios11060171},
  pages     = {Artikel 171},
  year      = {2021},
  abstract  = {The feasibility of light-addressed detection and manipulation of pH gradients inside an electrochemical microfluidic cell was studied. Local pH changes, induced by a light-addressable electrode (LAE), were detected using a light-addressable potentiometric sensor (LAPS) with different measurement modes representing an actuator-sensor system. Biosensor functionality was examined depending on locally induced pH gradients with the help of the model enzyme penicillinase, which had been immobilized in the microfluidic channel. The surface morphology of the LAE and enzyme-functionalized LAPS was studied by scanning electron microscopy. Furthermore, the penicillin sensitivity of the LAPS inside the microfluidic channel was determined with regard to the analyte's pH influence on the enzymatic reaction rate. In a final experiment, the LAE-controlled pH inhibition of the enzyme activity was monitored by the LAPS.},
  language  = {en}
}
@article{WeldenPoghossianVahidpouretal.2022,
  author    = {Welden, Melanie and Poghossian, Arshak and Vahidpour, Farnoosh and Wendlandt, Tim and Keusgen, Michael and Wege, Christina and Sch{\"o}ning, Michael Josef},
  title     = {Towards multi-analyte detection with field-effect capacitors modified with tobacco mosaic virus bioparticles as enzyme nanocarriers},
  series = {Biosensors},
  volume    = {12},
  journal   = {Biosensors},
  number    = {1},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2079-6374},
  doi       = {10.3390/bios12010043},
  pages     = {Artikel 43},
  year      = {2022},
  abstract  = {Utilizing an appropriate enzyme immobilization strategy is crucial for designing enzyme-based biosensors. Plant virus-like particles represent ideal nanoscaffolds for an extremely dense and precise immobilization of enzymes, due to their regular shape, high surface-to-volume ratio and high density of surface binding sites. In the present work, tobacco mosaic virus (TMV) particles were applied for the co-immobilization of penicillinase and urease onto the gate surface of a field-effect electrolyte-insulator-semiconductor capacitor (EISCAP) with a p-Si-SiO₂-Ta₂O₅ layer structure for the sequential detection of penicillin and urea. The TMV-assisted bi-enzyme EISCAP biosensor exhibited a high urea and penicillin sensitivity of 54 and 85 mV/dec, respectively, in the concentration range of 0.1-3 mM. For comparison, the characteristics of single-enzyme EISCAP biosensors modified with TMV particles immobilized with either penicillinase or urease were also investigated. The surface morphology of the TMV-modified Ta₂O₅-gate was analyzed by scanning electron microscopy. Additionally, the bi-enzyme EISCAP was applied to mimic an XOR (Exclusive OR) enzyme logic gate.},
  language  = {en}
}
@article{ZhantlessovaSavitskayaKistaubayevaetal.2022,
  author    = {Zhantlessova, Sirina and Savitskaya, Irina and Kistaubayeva, Aida and Ignatova, Ludmila and Talipova, Aizhan and Pogrebnjak, Alexander and Digel, Ilya},
  title     = {Advanced "Green" prebiotic composite of bacterial cellulose/pullulan based on synthetic biology-powered microbial coculture strategy},
  series = {Polymers},
  volume    = {14},
  journal   = {Polymers},
  number    = {15},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2073-4360},
  doi       = {10.3390/polym14153224},
  pages     = {Artikel 3224},
  year      = {2022},
  abstract  = {Bacterial cellulose (BC) is a biopolymer produced by different microorganisms, but in biotechnological practice, Komagataeibacter xylinus is used. The micro- and nanofibrillar structure of BC, which forms many different-sized pores, creates prerequisites for the introduction of other polymers into it, including those synthesized by other microorganisms. The study aims to develop a cocultivation system of BC and prebiotic producers to obtain BC-based composite material with prebiotic activity. In this study, pullulan (PUL) was found to stimulate the growth of the probiotic strain Lactobacillus rhamnosus GG better than the other microbial polysaccharides gellan and xanthan. BC/PUL biocomposite with prebiotic properties was obtained by cocultivation of Komagataeibacter xylinus and Aureobasidium pullulans, BC and PUL producers respectively, on molasses medium. The inclusion of PUL in BC is proved gravimetrically by scanning electron microscopy and by Fourier transformed infrared spectroscopy. Cocultivation demonstrated a composite effect on the aggregation and binding of BC fibers, which led to a significant improvement in mechanical properties. The developed approach for "grafting" of prebiotic activity on BC allows preparation of environmentally friendly composites of better quality.},
  language  = {en}
}
@article{OjovanSteinmetz2022,
  author    = {Ojovan, Michael I. and Steinmetz, Hans-J{\"u}rgen},
  title     = {Approaches to Disposal of Nuclear Waste},
  series = {Energies},
  volume    = {15},
  journal   = {Energies},
  number    = {20},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {1996-1073},
  doi       = {10.3390/en15207804},
  pages     = {Artikel 7804},
  year      = {2022},
  abstract  = {We present a concise mini overview on the approaches to the disposal of nuclear waste currently used or deployed. The disposal of nuclear waste is the end point of nuclear waste management (NWM) activities and is the emplacement of waste in an appropriate facility without the intention to retrieve it. The IAEA has developed an internationally accepted classification scheme based on the end points of NWM, which is used as guidance. Retention times needed for safe isolation of waste radionuclides are estimated based on the radiotoxicity of nuclear waste. Disposal facilities usually rely on a multi-barrier defence system to isolate the waste from the biosphere, which comprises the natural geological barrier and the engineered barrier system. Disposal facilities could be of a trench type, vaults, tunnels, shafts, boreholes, or mined repositories. A graded approach relates the depth of the disposal facilities' location with the level of hazard. Disposal practices demonstrate the reliability of nuclear waste disposal with minimal expected impacts on the environment and humans.},
  language  = {en}
}
@article{WeldenSeverinsPoghossianetal.2022,
  author    = {Welden, Melanie and Severins, Robin and Poghossian, Arshak and Wege, Christina and Bongaerts, Johannes and Siegert, Petra and Keusgen, Michael and Sch{\"o}ning, Michael Josef},
  title     = {Detection of acetoin and diacetyl by a tobacco mosaic virus-assisted field-effect biosensor},
  series = {Chemosensors},
  volume    = {10},
  journal   = {Chemosensors},
  number    = {6},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2227-9040},
  doi       = {10.3390/chemosensors10060218},
  pages     = {Artikel 218},
  year      = {2022},
  abstract  = {Acetoin and diacetyl have a major impact on the flavor of alcoholic beverages such as wine or beer. Therefore, their measurement is important during the fermentation process. Until now, gas chromatographic techniques have typically been applied; however, these require expensive laboratory equipment and trained staff, and do not allow for online monitoring. In this work, a capacitive electrolyte-insulator-semiconductor sensor modified with tobacco mosaic virus (TMV) particles as enzyme nanocarriers for the detection of acetoin and diacetyl is presented. The enzyme acetoin reductase from Alkalihalobacillus clausii DSM 8716ᵀ is immobilized via biotin-streptavidin affinity, binding to the surface of the TMV particles. The TMV-assisted biosensor is electrochemically characterized by means of leakage-current, capacitance-voltage, and constant capacitance measurements. In this paper, the novel biosensor is studied regarding its sensitivity and long-term stability in buffer solution. Moreover, the TMV-assisted capacitive field-effect sensor is applied for the detection of diacetyl for the first time. The measurement of acetoin and diacetyl with the same sensor setup is demonstrated. Finally, the successive detection of acetoin and diacetyl in buffer and in diluted beer is studied by tuning the sensitivity of the biosensor using the pH value of the measurement solution.},
  language  = {en}
}
@article{HaegerBongaertsSiegert2022,
  author    = {Haeger, Gerrit and Bongaerts, Johannes and Siegert, Petra},
  title     = {A convenient ninhydrin assay in 96-well format for amino acid-releasing enzymes using an air-stable reagent},
  series = {Analytical Biochemistry},
  journal   = {Analytical Biochemistry},
  number    = {624},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {1096-0309},
  doi       = {10.1016/j.ab.2022.114819},
  pages     = {Artikel 114819},
  year      = {2022},
  abstract  = {An improved and convenient ninhydrin assay for aminoacylase activity measurements was developed using the commercial EZ Nin™ reagent. Alternative reagents from literature were also evaluated and compared. The addition of DMSO to the reagent enhanced the solubility of Ruhemann's purple (RP). Furthermore, we found that the use of a basic, aqueous buffer enhances stability of RP. An acidic protocol for the quantification of lysine was developed by addition of glacial acetic acid. The assay allows for parallel processing in a 96-well format with measurements microtiter plates.},
  language  = {en}
}
@article{FalkenbergBottBongaertsetal.2022,
  author    = {Falkenberg, Fabian and Bott, Michael and Bongaerts, Johannes and Siegert, Petra},
  title     = {Phylogenetic survey of the subtilase family and a data-mining-based search for new subtilisins from Bacillaceae},
  series = {Frontiers in Microbiology},
  volume    = {2022},
  journal   = {Frontiers in Microbiology},
  number    = {13},
  publisher = {Frontiers},
  address   = {Lausanne},
  issn      = {1664-302X},
  doi       = {10.3389/fmicb.2022.1017978},
  pages     = {Artikel 13:1017978},
  year      = {2022},
  abstract  = {The subtilase family (S8), a member of the clan SB of serine proteases are ubiquitous in all kingdoms of life and fulfil different physiological functions. Subtilases are divided in several groups and especially subtilisins are of interest as they are used in various industrial sectors. Therefore, we searched for new subtilisin sequences of the family Bacillaceae using a data mining approach. The obtained 1,400 sequences were phylogenetically classified in the context of the subtilase family. This required an updated comprehensive overview of the different groups within this family. To fill this gap, we conducted a phylogenetic survey of the S8 family with characterised holotypes derived from the MEROPS database. The analysis revealed the presence of eight previously uncharacterised groups and 13 subgroups within the S8 family. The sequences that emerged from the data mining with the set filter parameters were mainly assigned to the subtilisin subgroups of true subtilisins, high-alkaline subtilisins, and phylogenetically intermediate subtilisins and represent an excellent source for new subtilisin candidates.},
  language  = {en}
}
@article{HaegerGrankinWagner2023,
  author    = {Haeger, Gerrit and Grankin, Alina and Wagner, Michaela},
  title     = {Construction of an Aspergillus oryzae triple amylase deletion mutant as a chassis to evaluate industrially relevant amylases using multiplex CRISPR/Cas9 editing technology},
  series = {Applied Research},
  journal   = {Applied Research},
  number    = {Early View},
  publisher = {Wiley-VCH},
  issn      = {2702-4288},
  doi       = {10.1002/appl.202200106},
  pages     = {1 -- 15},
  year      = {2023},
  abstract  = {Aspergillus oryzae is an industrially relevant organism for the secretory production of heterologous enzymes, especially amylases. The activities of potential heterologous amylases, however, cannot be quantified directly from the supernatant due to the high background activity of native α-amylase. This activity is caused by the gene products of amyA, amyB, and amyC. In this study, an in vitro CRISPR/Cas9 system was established in A. oryzae to delete these genes simultaneously. First, pyrG of A. oryzae NSAR1 was mutated by exploiting NHEJ to generate a counter-selection marker. Next, all amylase genes were deleted simultaneously by co-transforming a repair template carrying pyrG of Aspergillus nidulans and flanking sequences of amylase gene loci. The rate of obtained triple knock-outs was 47\%. We showed that triple knockouts do not retain any amylase activity in the supernatant. The established in vitro CRISPR/Cas9 system was used to achieve sequence-specific knock-in of target genes. The system was intended to incorporate a single copy of the gene of interest into the desired host for the development of screening methods. Therefore, an integration cassette for the heterologous Fpi amylase was designed to specifically target the amyB locus. The site-specific integration rate of the plasmid was 78\%, with exceptional additional integrations. Integration frequency was assessed via qPCR and directly correlated with heterologous amylase activity. Hence, we could compare the efficiency between two different signal peptides. In summary, we present a strategy to exploit CRISPR/Cas9 for gene mutation, multiplex knock-out, and the targeted knock-in of an expression cassette in A. oryzae. Our system provides straightforward strain engineering and paves the way for development of fungal screening systems.},
  language  = {en}
}
@article{PennerUsherovichNiedermeieretal.2022,
  author    = {Penner, Crystal and Usherovich, Samuel and Niedermeier, Jana and B{\´e}langer-Champagne, Camille and Trinczek, Michael and Paulßen, Elisabeth and Hoehr, Cornelia},
  title     = {Organic Scintillator-Fibre Sensors for Proton Therapy Dosimetry: SCSF-3HF and EJ-260},
  series = {electronics},
  volume    = {12},
  journal   = {electronics},
  number    = {1},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2079-9292},
  doi       = {10.3390/electronics12010011},
  pages     = {12 Seiten},
  year      = {2022},
  abstract  = {In proton therapy, the dose from secondary neutrons to the patient can contribute to side effects and the creation of secondary cancer. A simple and fast detection system to distinguish between dose from protons and neutrons both in pretreatment verification as well as potentially in vivo monitoring is needed to minimize dose from secondary neutrons. Two 3 mm long, 1 mm diameter organic scintillators were tested for candidacy to be used in a proton-neutron discrimination detector. The SCSF-3HF (1500) scintillating fibre (Kuraray Co. Chiyoda-ku, Tokyo, Japan) and EJ-260 plastic scintillator (Eljen Technology, Sweetwater, TX, USA) were irradiated at the TRIUMF Neutron Facility and the Proton Therapy Research Centre. In the proton beam, we compared the raw Bragg peak and spread-out Bragg peak response to the industry standard Markus chamber detector. Both scintillator sensors exhibited quenching at high LET in the Bragg peak, presenting a peak-to-entrance ratio of 2.59 for the EJ-260 and 2.63 for the SCSF-3HF fibre, compared to 3.70 for the Markus chamber. The SCSF-3HF sensor demonstrated 1.3 times the sensitivity to protons and 3 times the sensitivity to neutrons as compared to the EJ-260 sensor. Combined with our equations relating neutron and proton contributions to dose during proton irradiations, and the application of Birks' quenching correction, these fibres provide valid candidates for inexpensive and replicable proton-neutron discrimination detectors},
  language  = {en}
}
@article{NiedermeierPennerUsherovichetal.2023,
  author    = {Niedermeier, Jana and Penner, Crystal and Usherovich, Samuel and B{\´e}langer-Champagne, Camille and Paulßen, Elisabeth and Cornelia, Hoehr},
  title     = {Optical Fibers as Dosimeter Detectors for Mixed Proton/Neutron Fields - A Biological Dosimeter},
  series = {electronics},
  volume    = {12},
  journal   = {electronics},
  number    = {2},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {2079-9292},
  doi       = {10.3390/electronics12020324},
  pages     = {11 Seiten},
  year      = {2023},
  abstract  = {In recent years, proton therapy has gained importance as a cancer treatment modality due to its conformality with the tumor and the sparing of healthy tissue. However, in the interaction of the protons with the beam line elements and patient tissues, potentially harmful secondary neutrons are always generated. To ensure that this neutron dose is as low as possible, treatment plans could be created to also account for and minimize the neutron dose. To monitor such a treatment plan, a compact, easy to use, and inexpensive dosimeter must be developed that not only measures the physical dose, but which can also distinguish between proton and neutron contributions. To that end, plastic optical fibers with scintillation materials (Gd₂O₂S:Tb, Gd₂O₂S:Eu, and YVO₄:Eu) were irradiated with protons and neutrons. It was confirmed that sensors with different scintillation materials have different sensitivities to protons and neutrons. A combination of these three scintillators can be used to build a detector array to create a biological dosimeter.},
  language  = {en}
}
@article{BurgerRumpfDoetal.2021,
  author    = {Burger, Ren{\´e} and Rumpf, Jessica and Do, Xuan Tung and Monakhova, Yulia and Diehl, Bernd W. K. and Rehahn, Matthias and Schulze, Margit},
  title     = {Is NMR combined with multivariate regression applicable for the molecular weight determination of randomly cross-linked polymers such as lignin?},
  series = {ACS Omega},
  volume    = {6},
  journal   = {ACS Omega},
  number    = {44},
  publisher = {ACS Publications},
  address   = {Washington, DC},
  issn      = {2470-1343},
  doi       = {10.1021/acsomega.1c03574},
  pages     = {29516 -- 29524},
  year      = {2021},
  abstract  = {The molecular weight properties of lignins are one of the key elements that need to be analyzed for a successful industrial application of these promising biopolymers. In this study, the use of 1H NMR as well as diffusion-ordered spectroscopy (DOSY NMR), combined with multivariate regression methods, was investigated for the determination of the molecular weight (Mw and Mn) and the polydispersity of organosolv lignins (n = 53, Miscanthus x giganteus, Paulownia tomentosa, and Silphium perfoliatum). The suitability of the models was demonstrated by cross validation (CV) as well as by an independent validation set of samples from different biomass origins (beech wood and wheat straw). CV errors of ca. 7-9 and 14-16\% were achieved for all parameters with the models from the 1H NMR spectra and the DOSY NMR data, respectively. The prediction errors for the validation samples were in a similar range for the partial least squares model from the 1H NMR data and for a multiple linear regression using the DOSY NMR data. The results indicate the usefulness of NMR measurements combined with multivariate regression methods as a potential alternative to more time-consuming methods such as gel permeation chromatography.},
  language  = {en}
}
@article{MonakhovaDiehl2021,
  author    = {Monakhova, Yulia and Diehl, Bernd W. K.},
  title     = {Simplification of NMR Workflows by Standardization Using 2H Integral of Deuterated Solvent as Applied to Aloe vera Preparations},
  series = {Applied Magnetic Resonance},
  volume    = {52},
  journal   = {Applied Magnetic Resonance},
  number    = {11},
  publisher = {Springer},
  address   = {Cham},
  issn      = {1613-7507},
  doi       = {10.1007/s00723-021-01393-4},
  pages     = {1591 -- 1600},
  year      = {2021},
  abstract  = {In this study, a recently proposed NMR standardization approach by 2H integral of deuterated solvent for quantitative multicomponent analysis of complex mixtures is presented. As a proof of principle, the existing NMR routine for the analysis of Aloe vera products was modified. Instead of using absolute integrals of targeted compounds and internal standard (nicotinamide) from 1H-NMR spectra, quantification was performed based on the ratio of a particular 1H-NMR compound integral and 2H-NMR signal of deuterated solvent D2O. Validation characteristics (linearity, repeatability, accuracy) were evaluated and the results showed that the method has the same precision as internal standardization in case of multicomponent screening. Moreover, a dehydration process by freeze drying is not necessary for the new routine. Now, our NMR profiling of A. vera products needs only limited sample preparation and data processing. The new standardization methodology provides an appealing alternative for multicomponent NMR screening. In general, this novel approach, using standardization by 2H integral, benefits from reduced sample preparation steps and uncertainties, and is recommended in different application areas (purity determination, forensics, pharmaceutical analysis, etc.).},
  language  = {en}
}
@article{BurmistrovaSobolevaMonakhova2021,
  author    = {Burmistrova, Natalia A. and Soboleva, Polina M. and Monakhova, Yulia},
  title     = {Is infrared spectroscopy combined with multivariate analysis a promising tool for heparin authentication?},
  series = {Journal of Pharmaceutical and Biomedical Analysis},
  volume    = {194},
  journal   = {Journal of Pharmaceutical and Biomedical Analysis},
  number    = {Article number: 113811},
  publisher = {Elsevier},
  address   = {Amsterdam},
  isbn      = {0731-7085},
  doi       = {10.1016/j.jpba.2020.113811},
  year      = {2021},
  abstract  = {The investigation of the possibility to determine various characteristics of powder heparin (n = 115) was carried out with infrared spectroscopy. The evaluation of heparin samples included several parameters such as purity grade, distributing company, animal source as well as heparin species (i.e. Na-heparin, Ca-heparin, and heparinoids). Multivariate analysis using principal component analysis (PCA), soft independent modelling of class analogy (SIMCA), and partial least squares - discriminant analysis (PLS-DA) were applied for the modelling of spectral data. Different pre-processing methods were applied to IR spectral data; multiplicative scatter correction (MSC) was chosen as the most relevant. Obtained results were confirmed by nuclear magnetic resonance (NMR) spectroscopy. Good predictive ability of this approach demonstrates the potential of IR spectroscopy and chemometrics for screening of heparin quality. This approach, however, is designed as a screening tool and is not considered as a replacement for either of the methods required by USP and FDA.},
  language  = {en}
}
@article{MonakhovaDiehl2021,
  author    = {Monakhova, Yulia and Diehl, Bernd W.K.},
  title     = {Novel approach of qNMR workflow by standardization using 2H integral: Application to any intrinsic calibration standard},
  series = {Talanta},
  volume    = {222},
  journal   = {Talanta},
  number    = {Article number: 121504},
  publisher = {Elsevier},
  isbn      = {0039-9140},
  doi       = {10.1016/j.talanta.2020.121504},
  year      = {2021},
  abstract  = {Quantitative nuclear magnetic resonance (qNMR) is routinely performed by the internal or external standardization. The manuscript describes a simple alternative to these common workflows by using NMR signal of another active nuclei of calibration compound. For example, for any arbitrary compound quantification by NMR can be based on the use of an indirect concentration referencing that relies on a solvent having both 1H and 2H signals. To perform high-quality quantification, the deuteration level of the utilized deuterated solvent has to be estimated. In this contribution the new method was applied to the determination of deuteration levels in different deuterated solvents (MeOD, ACN, CDCl3, acetone, benzene, DMSO-d6). Isopropanol-d6, which contains a defined number of deuterons and protons, was used for standardization. Validation characteristics (precision, accuracy, robustness) were calculated and the results showed that the method can be used in routine practice. Uncertainty budget was also evaluated. In general, this novel approach, using standardization by 2H integral, benefits from reduced sample preparation steps and uncertainties, and can be applied in different application areas (purity determination, forensics, pharmaceutical analysis, etc.).},
  language  = {en}
}
@article{MonakhovaSobolevaFedotovaetal.2022,
  author    = {Monakhova, Yulia and Soboleva, Polina M. and Fedotova, Elena S. and Musina, Kristina T. and Burmistrova, Natalia A.},
  title     = {Quantum chemical calculations of IR spectra of heparin disaccharide subunits},
  series = {Computational and Theoretical Chemistry},
  volume    = {1217},
  journal   = {Computational and Theoretical Chemistry},
  number    = {Article number: 113891},
  publisher = {Elsevier},
  address   = {New York, NY},
  isbn      = {2210-271X},
  doi       = {10.1016/j.comptc.2022.113891},
  year      = {2022},
  abstract  = {Heparin is a natural polysaccharide, which plays essential role in many biological processes. Alterations in building blocks can modify biological roles of commercial heparin products, due to significant changes in the conformation of the polymer chain. The variability structure of heparin leads to difficulty in quality control using different analytical methods, including infrared (IR) spectroscopy. In this paper molecular modelling of heparin disaccharide subunits was performed using quantum chemistry. The structural and spectral parameters of these disaccharides have been calculated using RHF/6-311G. In addition, over-sulphated chondroitin sulphate disaccharide was studied as one of the most widespread contaminants of heparin. Calculated IR spectra were analyzed with respect to specific structure parameters. IR spectroscopic fingerprint was found to be sensitive to substitution pattern of disaccharide subunits. Vibrational assignments of calculated spectra were correlated with experimental IR spectral bands of native heparin. Chemometrics was used to perform multivariate analysis of simulated spectral data.},
  language  = {en}
}