@article{JildehKirchnerOberlaenderetal.2020,
  author    = {Jildeh, Zaid B. and Kirchner, Patrick and Oberl{\"a}nder, Jan and Vahidpour, Farnoosh and Wagner, Patrick H. and Sch{\"o}ning, Michael Josef},
  title     = {Development of a package-sterilization process for aseptic filling machines: A numerical approach and validation for surface treatment with hydrogen peroxide},
  series = {Sensor and Actuators A: Physical},
  volume    = {303},
  journal   = {Sensor and Actuators A: Physical},
  number    = {111691},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0924-4247},
  doi       = {10.1016/j.sna.2019.111691},
  year      = {2020},
  abstract  = {Within the present work a sterilization process by a heated gas mixture that contains hydrogen peroxide (H₂O₂) is validated by experiments and numerical modeling techniques. The operational parameters that affect the sterilization efficacy are described alongside the two modes of sterilization: gaseous and condensed H₂O₂. Measurements with a previously developed H₂O₂ gas sensor are carried out to validate the applied H₂O₂ gas concentration during sterilization. We performed microbiological tests at different H₂O₂ gas concentrations by applying an end-point method to carrier strips, which contain different inoculation loads of Geobacillus stearothermophilus spores. The analysis of the sterilization process of a pharmaceutical glass vial is performed by numerical modeling. The numerical model combines heat- and advection-diffusion mass transfer with vapor-pressure equations to predict the location of condensate formation and the concentration of H₂O₂ at the packaging surfaces by changing the gas temperature. For a sterilization process of 0.7 s, a H₂O₂ gas concentration above 4\% v/v is required to reach a log-count reduction above six. The numerical results showed the location of H₂O₂ condensate formation, which decreases with increasing sterilant-gas temperature. The model can be transferred to different gas nozzle- and packaging geometries to assure the absence of H₂O₂ residues.},
  language  = {en}
}
@article{RauschKahmannBaltschunetal.2020,
  author    = {Rausch, Valentin and Kahmann, Stephanie Lucina and Baltschun, Christoph and Staat, Manfred and M{\"u}ller, Lars P. and Wegmann, Kilian},
  title     = {Pressure distribution to the distal biceps tendon at the radial tuberosity: a biomechanical study},
  series = {The Journal of Hand Surgery},
  volume    = {45},
  journal   = {The Journal of Hand Surgery},
  number    = {8},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0363-5023},
  doi       = {10.1016/j.jhsa.2020.01.006},
  pages     = {776.e1 -- 776.e9},
  year      = {2020},
  abstract  = {Purpose Mechanical impingement at the narrow radioulnar space of the tuberosity is believed to be an etiological factor in the injury of the distal biceps tendon. The aim of the study was to compare the pressure distribution at the proximal radioulnar space between 2 fixation techniques and the intact state. Methods Six right arms and 6 left arms from 5 female and 6 male frozen specimens were used for this study. A pressure transducer was introduced at the height of the radial tuberosity with the intact distal biceps tendon and after 2 fixation methods: the suture-anchor and the cortical button technique. The force (N), maximum pressure (kPa) applied to the radial tuberosity, and the contact area (mm²) of the radial tuberosity with the ulna were measured and differences from the intact tendon were detected from 60° supination to 60° pronation in 15° increments with the elbow in full extension and in 45° and 90° flexion of the elbow. Results With the distal biceps tendon intact, the pressures during pronation were similar regardless of extension and flexion and were the highest at 60° pronation with 90° elbow flexion (23.3 ± 53.5 kPa). After repair of the tendon, the mean peak pressure, contact area, and total force showed an increase regardless of the fixation technique. Highest peak pressures were found using the cortical button technique at 45° flexion of the elbow and 60° pronation. These differences were significantly different from the intact tendon. The contact area was significantly larger in full extension and 15°, 30°, and 60° pronation using the cortical button technique. Conclusions Pressures on the distal biceps tendon at the radial tuberosity increase during pronation, especially after repair of the tendon. Clinical relevance Mechanical impingement could play a role in both the etiology of primary distal biceps tendon ruptures and the complications occurring after fixation of the tendon using certain techniques.},
  language  = {en}
}
@article{RuppRiekeHandschuhetal.2020,
  author    = {Rupp, Matthias and Rieke, Christian and Handschuh, Nils and Kuperjans, Isabel},
  title     = {Economic and ecological optimization of electric bus charging considering variable electricity prices and CO₂eq intensities},
  series = {Transportation Research Part D: Transport and Environment},
  volume    = {81},
  journal   = {Transportation Research Part D: Transport and Environment},
  number    = {Article 102293},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {1361-9209},
  doi       = {10.1016/j.trd.2020.102293},
  year      = {2020},
  abstract  = {In many cities, diesel buses are being replaced by electric buses with the aim of reducing local emissions and thus improving air quality. The protection of the environment and the health of the population is the highest priority of our society. For the transport companies that operate these buses, not only ecological issues but also economic issues are of great importance. Due to the high purchase costs of electric buses compared to conventional buses, operators are forced to use electric vehicles in a targeted manner in order to ensure amortization over the service life of the vehicles. A compromise between ecology and economy must be found in order to both protect the environment and ensure economical operation of the buses. In this study, we present a new methodology for optimizing the vehicles' charging time as a function of the parameters CO₂eq emissions and electricity costs. Based on recorded driving profiles in daily bus operation, the energy demands of conventional and electric buses are calculated for the passenger transportation in the city of Aachen in 2017. Different charging scenarios are defined to analyze the influence of the temporal variability of CO₂eq intensity and electricity price on the environmental impact and economy of the bus. For every individual day of a year, charging periods with the lowest and highest costs and emissions are identified and recommendations for daily bus operation are made. To enable both the ecological and economical operation of the bus, the parameters of electricity price and CO₂ are weighted differently, and several charging periods are proposed, taking into account the priorities previously set. A sensitivity analysis is carried out to evaluate the influence of selected parameters and to derive recommendations for improving the ecological and economic balance of the battery-powered electric vehicle. In all scenarios, the optimization of the charging period results in energy cost savings of a maximum of 13.6\% compared to charging at a fixed electricity price. The savings potential of CO₂eq emissions is similar, at 14.9\%. From an economic point of view, charging between 2 a.m. and 4 a.m. results in the lowest energy costs on average. The CO₂eq intensity is also low in this period, but midday charging leads to the largest savings in CO₂eq emissions. From a life cycle perspective, the electric bus is not economically competitive with the conventional bus. However, from an ecological point of view, the electric bus saves on average 37.5\% CO₂eq emissions over its service life compared to the diesel bus. The reduction potential is maximized if the electric vehicle exclusively consumes electricity from solar and wind power.},
  language  = {en}
}
@article{CapitainRossJonesMoehringetal.2020,
  author    = {Capitain, Charlotte and Ross-Jones, Jesse and M{\"o}hring, Sophie and Tippk{\"o}tter, Nils},
  title     = {Differential scanning calorimetry for quantification of polymer biodegradability in compost},
  series = {International Biodeterioration \& Biodegradation},
  volume    = {149},
  journal   = {International Biodeterioration \& Biodegradation},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0964-8305},
  doi       = {10.1016/j.ibiod.2020.104914},
  pages     = {In Press, Article number 104914},
  year      = {2020},
  abstract  = {The objective of this study is the establishment of a differential scanning calorimetry (DSC) based method for online analysis of the biodegradation of polymers in complex environments. Structural changes during biodegradation, such as an increase in brittleness or crystallinity, can be detected by carefully observing characteristic changes in DSC profiles. Until now, DSC profiles have not been used to draw quantitative conclusions about biodegradation. A new method is presented for quantifying the biodegradation using DSC data, whereby the results were validated using two reference methods. The proposed method is applied to evaluate the biodegradation of three polymeric biomaterials: polyhydroxybutyrate (PHB), cellulose acetate (CA) and Organosolv lignin. The method is suitable for the precise quantification of the biodegradability of PHB. For CA and lignin, conclusions regarding their biodegradation can be drawn with lower resolutions. The proposed method is also able to quantify the biodegradation of blends or composite materials, which differentiates it from commonly used degradation detection methods.},
  language  = {en}
}
@article{GrajewskiKoesterTurek2010,
  author    = {Grajewski, Matthias and K{\"o}ster, Michael and Turek, Stefam},
  title     = {Numerical analysis and implementational aspects of a new multilevel grid deformation method},
  series = {Applied Numerical Mathematics},
  volume    = {60},
  journal   = {Applied Numerical Mathematics},
  number    = {8},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0168-9274},
  doi       = {10.1016/j.apnum.2010.03.017},
  pages     = {767 -- 781},
  year      = {2010},
  abstract  = {Recently, we introduced and mathematically analysed a new method for grid deformation (Grajewski et al., 2009) [15] we call basic deformation method (BDM) here. It generalises the method proposed by Liao et al. (Bochev et al., 1996; Cai et al., 2004; Liao and Anderson, 1992) [4], [6], [20]. In this article, we employ the BDM as core of a new multilevel deformation method (MDM) which leads to vast improvements regarding robustness, accuracy and speed. We achieve this by splitting up the deformation process in a sequence of easier subproblems and by exploiting grid hierarchy. Being of optimal asymptotic complexity, we experience speed-ups up to a factor of 15 in our test cases compared to the BDM. This gives our MDM the potential for tackling large grids and time-dependent problems, where possibly the grid must be dynamically deformed once per time step according to the user's needs. Moreover, we elaborate on implementational aspects, in particular efficient grid searching, which is a key ingredient of the BDM.},
  language  = {en}
}
@article{GrajewskiHronTurek2005,
  author    = {Grajewski, Matthias and Hron, Jaroslav and Turek, Stefan},
  title     = {Dual weighted a posteriori error estimation for a new nonconforming linear finite element on quadrilaterals},
  series = {Applied Numerical Mathematics},
  volume    = {54},
  journal   = {Applied Numerical Mathematics},
  number    = {3-4},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0168-9274},
  doi       = {10.1016/j.apnum.2004.09.016},
  pages     = {504 -- 518},
  year      = {2005},
  abstract  = {After a short introduction of a new nonconforming linear finite element on quadrilaterals recently developed by Park, we derive a dual weighted residual-based a posteriori error estimator (in the sense of Becker and Rannacher) for this finite element. By computing a corresponding dual solution we estimate the error with respect to a given target error functional. The reliability and efficiency of this estimator is analyzed in several numerical experiments.},
  language  = {en}
}
@article{KnoxBruggemannGossmannetal.2020,
  author    = {Knox, Ronald and Bruggemann, Andrea and Gossmann, Matthias and Thomas, Ulrich and Horv{\´a}th, Andr{\´a}s and Dragicevic, Elena and Stoelzle-Feix, Sonja and Fertig, Niels and Jung, Alexander and Raman, Aravind Hariharan and Staat, Manfred and Linder, Peter},
  title     = {Combining physiological relevance and throughput for in vitro cardiac contractility measurement},
  series = {Biophysical Journal},
  volume    = {118},
  journal   = {Biophysical Journal},
  number    = {Issue 3, Supplement 1},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0006-3495},
  doi       = {10.1016/j.bpj.2019.11.3104},
  pages     = {570a},
  year      = {2020},
  abstract  = {Despite increasing acceptance of human induced pluripotent stem cell-derived cardiomyocytes (hiPSC-CMs) in safety pharmacology, controversy remains about the physiological relevance of existing in vitro models for their mechanical testing. We hypothesize that existing signs of immaturity of the cell models result from an improper mechanical environment. We cultured hiPSC-CMs in a 96-well format on hyperelastic silicone membranes imitating their native mechanical environment, resulting in physiological responses to compound stimuli.We validated cell responses on the FLEXcyte 96, with a set of reference compounds covering a broad range of cellular targets, including ion channel modulators, adrenergic receptor modulators and kinase inhibitors. Acute (10 - 30 min) and chronic (up to 7 days) effects were investigated. Furthermore, the measurements were complemented with electromechanical models based on electrophysiological recordings of the used cell types.hiPSC-CMs were cultured on freely-swinging, ultra-thin and hyperelastic silicone membranes. The weight of the cell culture medium deflects the membranes downwards. Rhythmic contraction of the hiPSC-CMs resulted in dynamic deflection changes which were quantified by capacitive distance sensing. The cells were cultured for 7 days prior to compound addition. Acute measurements were conducted 10-30 minutes after compound addition in standard culture medium. For chronic treatment, compound-containing medium was replaced daily for up to 7 days. Electrophysiological properties of the employed cell types were recorded by automated patch-clamp (Patchliner) and the results were integrated into the electromechanical model of the system.Calcium channel agonist S Bay K8644 and beta-adrenergic stimulator isoproterenol induced significant positive inotropic responses without additional external stimulation. Kinase inhibitors displayed cardiotoxic effects on a functional level at low concentrations. The system-integrated analysis detected alterations in beating shape as well as frequency and arrhythmic events and we provide a quantitative measure of these.},
  language  = {en}
}
@article{VoegeleGrajewskiGovorukhaetal.2020,
  author    = {V{\"o}gele, Stefan and Grajewski, Matthias and Govorukha, Kristina and R{\"u}bbelke, Dirk},
  title     = {Challenges for the European steel industry: Analysis, possible consequences and impacts on sustainable development},
  series = {Applied Energy},
  volume    = {264},
  journal   = {Applied Energy},
  number    = {Article number: 114633},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0306-2619},
  doi       = {10.1016/j.apenergy.2020.114633},
  year      = {2020},
  abstract  = {The steel industry in the European Union (EU), important for the economy as a whole, faces various challenges. These are inter alia volatile prices for relevant input factors, uncertainties concerning the regulation of CO₂-emissions and market shocks caused by the recently introduced additional import duties in the US, which is an important sales market. We examine primary and secondary effects of these challenges on the steel industry in the EU and their impacts on European and global level. Developing and using a suitable meta-model, we analyze the competitiveness of key steel producing countries with respect to floor prices depending on selected cost factors and draw conclusions on the impacts in the trade of steel on emissions, energy demand, on the involvement of developing countries in the value chain as well on the need for innovations to avoid relocations of production. Hence, our study contributes to the assessment of sustainable industrial development, which is aimed by the Sustainability Development Goal "Build resilient infrastructure, promote inclusive and sustainable industrialization and foster innovation countries". By applying information on country-specific Human Development Indexes (reflecting aspects of life expectancy, education, and per capita income), we show that relocating energy-intensive industries from the EU may not only increase global energy demand and CO₂-emissions, but may also be to the disadvantage of developing countries.},
  language  = {en}
}
@article{MonakhovaDiehl2022,
  author    = {Monakhova, Yulia and Diehl, Bernd W.K.},
  title     = {Nuclear magnetic resonance spectroscopy as an elegant tool for a complete quality control of crude heparin material},
  series = {Journal of Pharmaceutical and Biomedical Analysis},
  volume    = {219},
  journal   = {Journal of Pharmaceutical and Biomedical Analysis},
  number    = {Article number: 114915},
  publisher = {Elsevier},
  address   = {New York, NY},
  issn      = {0731-7085},
  doi       = {10.1016/j.jpba.2022.114915},
  year      = {2022},
  abstract  = {Nuclear magnetic resonance (NMR) spectrometric methods for the quantitative analysis of pure heparin in crude heparin is proposed. For quantification, a two-step routine was developed using a USP heparin reference sample for calibration and benzoic acid as an internal standard. The method was successfully validated for its accuracy, reproducibility, and precision. The methodology was used to analyze 20 authentic porcine heparinoid samples having heparin content between 4.25 w/w \% and 64.4 w/w \%. The characterization of crude heparin products was further extended to a simultaneous analysis of these common ions: sodium, calcium, acetate and chloride. A significant, linear dependence was found between anticoagulant activity and assayed heparin content for thirteen heparinoids samples, for which reference data were available. A Diffused-ordered NMR experiment (DOSY) can be used for qualitative analysis of specific glycosaminoglycans (GAGs) in heparinoid matrices and, potentially, for quantitative prediction of molecular weight of GAGs. NMR spectrometry therefore represents a unique analytical method suitable for the simultaneous quantitative control of organic and inorganic composition of crude heparin samples (especially heparin content) as well as an estimation of other physical and quality parameters (molecular weight, animal origin and activity).},
  language  = {en}
}
@article{TopcuMadabhushiStaat2022,
  author    = {Top{\c{c}}u, Murat and Madabhushi, Gopal S.P. and Staat, Manfred},
  title     = {A generalized shear-lag theory for elastic stress transfer between matrix and fibres having a variable radius},
  series = {International Journal of Solids and Structures},
  volume    = {239-240},
  journal   = {International Journal of Solids and Structures},
  number    = {Art. No. 111464},
  publisher = {Elsevier},
  address   = {New York, NY},
  issn      = {0020-7683},
  doi       = {10.1016/j.ijsolstr.2022.111464},
  year      = {2022},
  abstract  = {A generalized shear-lag theory for fibres with variable radius is developed to analyse elastic fibre/matrix stress transfer. The theory accounts for the reinforcement of biological composites, such as soft tissue and bone tissue, as well as for the reinforcement of technical composite materials, such as fibre-reinforced polymers (FRP). The original shear-lag theory proposed by Cox in 1952 is generalized for fibres with variable radius and with symmetric and asymmetric ends. Analytical solutions are derived for the distribution of axial and interfacial shear stress in cylindrical and elliptical fibres, as well as conical and paraboloidal fibres with asymmetric ends. Additionally, the distribution of axial and interfacial shear stress for conical and paraboloidal fibres with symmetric ends are numerically predicted. The results are compared with solutions from axisymmetric finite element models. A parameter study is performed, to investigate the suitability of alternative fibre geometries for use in FRP.},
  language  = {en}
}
@article{DefosseKleinschmidtSchmutzetal.2022,
  author    = {Defosse, Jerome and Kleinschmidt, Joris and Schmutz, Axel and Loop, Torsten and Staat, Manfred and Gatzweiler, Karl-Heinz and Wappler, Frank and Schieren, Mark},
  title     = {Dental strain on maxillary incisors during tracheal intubation with double-lumen tubes and different laryngoscopy techniques - a blinded manikin study},
  series = {Journal of Cardiothoracic and Vascular Anesthesia},
  volume    = {36},
  journal   = {Journal of Cardiothoracic and Vascular Anesthesia},
  number    = {8, Part B},
  publisher = {Elsevier},
  address   = {New York, NY},
  issn      = {1053-0770},
  doi       = {10.1053/j.jvca.2022.02.017},
  pages     = {3021 -- 3027},
  year      = {2022},
  language  = {en}
}
@article{KotliarOrtnerConradietal.2022,
  author    = {Kotliar, Konstantin and Ortner, Marion and Conradi, Anna and Hacker, Patricia and Hauser, Christine and G{\"u}nthner, Roman and Moser, Michaela and Muggenthaler, Claudia and Diehl-Schmid, Janine and Priller, Josef and Schmaderer, Christoph and Grimmer, Timo},
  title     = {Altered retinal cerebral vessel oscillation frequencies in Alzheimer's disease compatible with impaired amyloid clearance},
  series = {Neurobiology of Aging},
  volume    = {120},
  journal   = {Neurobiology of Aging},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0197-4580},
  doi       = {10.1016/j.neurobiolaging.2022.08.012},
  pages     = {117 -- 127},
  year      = {2022},
  abstract  = {Retinal vessels are similar to cerebral vessels in their structure and function. Moderately low oscillation frequencies of around 0.1 Hz have been reported as the driving force for paravascular drainage in gray matter in mice and are known as the frequencies of lymphatic vessels in humans. We aimed to elucidate whether retinal vessel oscillations are altered in Alzheimer's disease (AD) at the stage of dementia or mild cognitive impairment (MCI). Seventeen patients with mild-to-moderate dementia due to AD (ADD); 23 patients with MCI due to AD, and 18 cognitively healthy controls (HC) were examined using Dynamic Retinal Vessel Analyzer. Oscillatory temporal changes of retinal vessel diameters were evaluated using mathematical signal analysis. Especially at moderately low frequencies around 0.1 Hz, arterial oscillations in ADD and MCI significantly prevailed over HC oscillations and correlated with disease severity. The pronounced retinal arterial vasomotion at moderately low frequencies in the ADD and MCI groups would be compatible with the view of a compensatory upregulation of paravascular drainage in AD and strengthen the amyloid clearance hypothesis.},
  language  = {en}
}
@article{Maurischat2022,
  author    = {Maurischat, Andreas},
  title     = {Algebraic independence of the Carlitz period and its hyperderivatives},
  series = {Journal of Number Theory},
  volume    = {240},
  journal   = {Journal of Number Theory},
  publisher = {Elsevier},
  address   = {Orlando, Fla.},
  issn      = {0022-314X},
  doi       = {10.1016/j.jnt.2022.01.006},
  pages     = {145 -- 162},
  year      = {2022},
  language  = {en}
}
@article{PourshahidiEngelmannOffenhaeusseretal.2022,
  author    = {Pourshahidi, Ali Mohammad and Engelmann, Ulrich M. and Offenh{\"a}usser, Andreas and Krause, Hans-Joachim},
  title     = {Resolving ambiguities in core size determination of magnetic nanoparticles from magnetic frequency mixing data},
  series = {Journal of Magnetism and Magnetic Materials},
  volume    = {563},
  journal   = {Journal of Magnetism and Magnetic Materials},
  number    = {In progress, Art. No. 169969},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0304-8853},
  doi       = {10.1016/j.jmmm.2022.169969},
  year      = {2022},
  abstract  = {Frequency mixing magnetic detection (FMMD) has been widely utilized as a measurement technique in magnetic immunoassays. It can also be used for the characterization and distinction (also known as "colourization") of different types of magnetic nanoparticles (MNPs) based on their core sizes. In a previous work, it was shown that the large particles contribute most of the FMMD signal. This leads to ambiguities in core size determination from fitting since the contribution of the small-sized particles is almost undetectable among the strong responses from the large ones. In this work, we report on how this ambiguity can be overcome by modelling the signal intensity using the Langevin model in thermodynamic equilibrium including a lognormal core size distribution fL(dc,d0,σ) fitted to experimentally measured FMMD data of immobilized MNPs. For each given median diameter d0, an ambiguous amount of best-fitting pairs of parameters distribution width σ and number of particles Np with R2 > 0.99 are extracted. By determining the samples' total iron mass, mFe, with inductively coupled plasma optical emission spectrometry (ICP-OES), we are then able to identify the one specific best-fitting pair (σ, Np) one uniquely. With this additional externally measured parameter, we resolved the ambiguity in core size distribution and determined the parameters (d0, σ, Np) directly from FMMD measurements, allowing precise MNPs sample characterization.},
  language  = {en}
}
@article{EngelmannPourshahidiShalabyetal.2022,
  author    = {Engelmann, Ulrich M. and Pourshahidi, Mohammad Ali and Shalaby, Ahmed and Krause, Hans-Joachim},
  title     = {Probing particle size dependency of frequency mixing magnetic detection with dynamic relaxation simulation},
  series = {Journal of Magnetism and Magnetic Materials},
  volume    = {563},
  journal   = {Journal of Magnetism and Magnetic Materials},
  number    = {In progress, Art. No. 169965},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0304-8853},
  doi       = {10.1016/j.jmmm.2022.169965},
  year      = {2022},
  abstract  = {Biomedical applications of magnetic nanoparticles (MNP) fundamentally rely on the particles' magnetic relaxation as a response to an alternating magnetic field. The magnetic relaxation complexly depends on the interplay of MNP magnetic and physical properties with the applied field parameters. It is commonly accepted that particle core size is a major contributor to signal generation in all the above applications, however, most MNP samples comprise broad distribution spanning nm and more. Therefore, precise knowledge of the exact contribution of individual core sizes to signal generation is desired for optimal MNP design generally for each application. Specifically, we present a magnetic relaxation simulation-driven analysis of experimental frequency mixing magnetic detection (FMMD) for biosensing to quantify the contributions of individual core size fractions towards signal generation. Applying our method to two different experimental MNP systems, we found the most dominant contributions from approx. 20 nm sized particles in the two independent MNP systems. Additional comparison between freely suspended and immobilized MNP also reveals insight in the MNP microstructure, allowing to use FMMD for MNP characterization, as well as to further fine-tune its applicability in biosensing.},
  language  = {en}
}
@article{MonakhovaDiehl2022,
  author    = {Monakhova, Yulia and Diehl, Bernd W.K.},
  title     = {Multinuclear NMR screening of pharmaceuticals using standardization by 2H integral of a deuterated solvent},
  series = {Journal of Pharmaceutical and Biomedical Analysis},
  volume    = {209},
  journal   = {Journal of Pharmaceutical and Biomedical Analysis},
  number    = {Article number: 114530},
  publisher = {Elsevier},
  isbn      = {0731-7085},
  doi       = {10.1016/j.jpba.2021.114530},
  year      = {2022},
  abstract  = {NMR standardization approach that uses the 2H integral of deuterated solvent for quantitative multinuclear analysis of pharmaceuticals is described. As a proof of principle, the existing NMR procedure for the analysis of heparin products according to US Pharmacopeia monograph is extended to the determination of Na+ and Cl- content in this matrix. Quantification is performed based on the ratio of a 23Na (35Cl) NMR integral and 2H NMR signal of deuterated solvent, D2O, acquired using the specific spectrometer hardware. As an alternative, the possibility of 133Cs standardization using the addition of Cs2CO3 stock solution is shown. Validation characteristics (linearity, repeatability, sensitivity) are evaluated. A holistic NMR profiling of heparin products can now also be used for the quantitative determination of inorganic compounds in a single analytical run using a single sample. In general, the new standardization methodology provides an appealing alternative for the NMR screening of inorganic and organic components in pharmaceutical products.},
  language  = {en}
}
@article{BurgerLindnerRumpfetal.2022,
  author    = {Burger, Ren{\´e} and Lindner, Simon and Rumpf, Jessica and Do, Xuan Tung and Diehl, Bernd W.K. and Rehahn, Matthias and Monakhova, Yulia and Schulze, Margit},
  title     = {Benchtop versus high field NMR: Comparable performance found for the molecular weight determination of lignin},
  series = {Journal of Pharmaceutical and Biomedical Analysis},
  volume    = {212},
  journal   = {Journal of Pharmaceutical and Biomedical Analysis},
  number    = {Article number: 114649},
  publisher = {Elsevier},
  address   = {New York, NY},
  isbn      = {0731-7085},
  doi       = {10.1016/j.jpba.2022.114649},
  year      = {2022},
  abstract  = {Lignin is a promising renewable biopolymer being investigated worldwide as an environmentally benign substitute of fossil-based aromatic compounds, e.g. for the use as an excipient with antioxidant and antimicrobial properties in drug delivery or even as active compound. For its successful implementation into process streams, a quick, easy, and reliable method is needed for its molecular weight determination. Here we present a method using 1H spectra of benchtop as well as conventional NMR systems in combination with multivariate data analysis, to determine lignin's molecular weight (Mw and Mn) and polydispersity index (PDI). A set of 36 organosolv lignin samples (from Miscanthus x giganteus, Paulownia tomentosa and Silphium perfoliatum) was used for the calibration and cross validation, and 17 samples were used as external validation set. Validation errors between 5.6\% and 12.9\% were achieved for all parameters on all NMR devices (43, 60, 500 and 600 MHz). Surprisingly, no significant difference in the performance of the benchtop and high-field devices was found. This facilitates the application of this method for determining lignin's molecular weight in an industrial environment because of the low maintenance expenditure, small footprint, ruggedness, and low cost of permanent magnet benchtop NMR systems.},
  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}
}
@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{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}
}