@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}
}
@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{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{LindnerBurgerRutledgeetal.2022,
  author    = {Lindner, Simon and Burger, Ren{\´e} and Rutledge, Douglas N. and Do, Xuan Tung and Rumpf, Jessica and Diehl, Bernd W. K. and Schulze, Margit and Monakhova, Yulia},
  title     = {Is the calibration transfer of multivariate calibration models between high- and low-field NMR instruments possible? A case study of lignin molecular weight},
  series = {Analytical chemistry},
  volume    = {94},
  journal   = {Analytical chemistry},
  number    = {9},
  publisher = {ACS Publications},
  address   = {Washington, DC},
  isbn      = {1520-6882},
  doi       = {10.1021/acs.analchem.1c05125},
  pages     = {3997 -- 4004},
  year      = {2022},
  abstract  = {Although several successful applications of benchtop nuclear magnetic resonance (NMR) spectroscopy in quantitative mixture analysis exist, the possibility of calibration transfer remains mostly unexplored, especially between high- and low-field NMR. This study investigates for the first time the calibration transfer of partial least squares regressions [weight average molecular weight (Mw) of lignin] between high-field (600 MHz) NMR and benchtop NMR devices (43 and 60 MHz). For the transfer, piecewise direct standardization, calibration transfer based on canonical correlation analysis, and transfer via the extreme learning machine auto-encoder method are employed. Despite the immense resolution difference between high-field and low-field NMR instruments, the results demonstrate that the calibration transfer from high- to low-field is feasible in the case of a physical property, namely, the molecular weight, achieving validation errors close to the original calibration (down to only 1.2 times higher root mean square errors). These results introduce new perspectives for applications of benchtop NMR, in which existing calibrations from expensive high-field instruments can be transferred to cheaper benchtop instruments to economize.},
  language  = {en}
}
@inproceedings{BrockmannSultanowCzarnecki2018,
  author    = {Brockmann, Carsten and Sultanow, Eldar and Czarnecki, Christian},
  title     = {Enterprise architectures between agility and traditional methodologies},
  series = {GI Edition Proceedings Band 285 Workshops der INFORMATIK 2018},
  booktitle = {GI Edition Proceedings Band 285 Workshops der INFORMATIK 2018},
  editor    = {Czarnecki, Christian and Brockmann, Carsten and Sultanow, Eldar and Koschmider, Agnes and Selzer, Annika and Gesellschaft f{\"u}r Informatik e. V.,},
  publisher = {K{\"o}llen},
  address   = {Bonn},
  isbn      = {9783885796794},
  issn      = {1617-5468},
  pages     = {1 Seite},
  year      = {2018},
  abstract  = {For this year's workshop on Enterpirse Architecture in Research and Practice we have received eight submissions from which four have passed the rigorous peer-review. The acceptance quote of 50\% assures that only advancements in the field are included in our workshop.},
  language  = {en}
}
@inproceedings{BensbergAuthCzarneckietal.2018,
  author    = {Bensberg, Frank and Auth, Gunnar and Czarnecki, Christian and W{\"o}rndle, Christopher},
  title     = {Transforming literature-intensive research processes through text analytics - design, implementation and lessons learned},
  editor    = {Kemal İlter, H.},
  doi       = {10.6084/m9.figshare.7582073.v1},
  pages     = {9 Seiten},
  year      = {2018},
  abstract  = {The continuing growth of scientific publications raises the question how research processes can be digitalized and thus realized more productively. Especially in information technology fields, research practice is characterized by a rapidly growing volume of publications. For the search process various information systems exist. However, the analysis of the published content is still a highly manual task. Therefore, we propose a text analytics system that allows a fully digitalized analysis of literature sources. We have realized a prototype by using EBSCO Discovery Service in combination with IBM Watson Explorer and demonstrated the results in real-life research projects. Potential addressees are research institutions, consulting firms, and decision-makers in politics and business practice.},
  language  = {en}
}
@inproceedings{BrockmannSultanowCzarnecki2019,
  author    = {Brockmann, Carsten and Sultanow, Eldar and Czarnecki, Christian},
  title     = {Is enterprise architecture still relevant in the digital age?},
  series = {GI Edition Proceedings Band 295 INFORMATIK 2019, Workshop-Beitr{\"a}ge},
  booktitle = {GI Edition Proceedings Band 295 INFORMATIK 2019, Workshop-Beitr{\"a}ge},
  editor    = {Draude, Claude and Lange, Martin and Sick, Bernhard},
  publisher = {K{\"o}llen},
  address   = {Bonn},
  isbn      = {9783885796893},
  issn      = {1617-5468},
  doi       = {10.18420/inf2019_ws01},
  pages     = {21 -- 21},
  year      = {2019},
  language  = {en}
}
@inproceedings{AuthCzarneckiBensberg2019,
  author    = {Auth, Gunnar and Czarnecki, Christian and Bensberg, Frank},
  title     = {Impact of robotic process automation on enterprise architectures},
  series = {GI Edition Proceedings Band 295 INFORMATIK 2019, Workshop-Beitr{\"a}ge},
  booktitle = {GI Edition Proceedings Band 295 INFORMATIK 2019, Workshop-Beitr{\"a}ge},
  editor    = {Draude, Claude and Lange, Martin and Sick, Bernhard and Gesellschaft f{\"u}r Informatik e.V. (GI),},
  publisher = {K{\"o}llen},
  address   = {Bonn},
  isbn      = {9783885796893},
  issn      = {1617-5468},
  doi       = {10.18420/inf2019_ws05},
  pages     = {59 -- 65},
  year      = {2019},
  abstract  = {The initial idea of Robotic Process Automation (RPA) is the automation of business processes through the presentation layer of existing application systems. For this simple emulation of user input and output by software robots, no changes of the systems and architecture is required. However, considering strategic aspects of aligning business and technology on an enterprise level as well as the growing capabilities of RPA driven by artificial intelligence, interrelations between RPA and Enterprise Architecture (EA) become visible and pose new questions. In this paper we discuss the relationship between RPA and EA in terms of perspectives and implications. As workin- progress we focus on identifying new questions and research opportunities related to RPA and EA.},
  language  = {en}
}
@inproceedings{RitschelStenzelCzarneckietal.2021,
  author    = {Ritschel, Konstantin and Stenzel, Adina and Czarnecki, Christian and Hong, Chin-Gi},
  title     = {Realizing robotic process automation potentials: an architectural perspective on a real-life implementation case},
  series = {GI Edition Proceedings Band 314 "INFORMATIK 2021" Computer Science \& Sustainability},
  booktitle = {GI Edition Proceedings Band 314 "INFORMATIK 2021" Computer Science \& Sustainability},
  editor    = {Gesellschaft f{\"u}r Informatik e.V. (GI),},
  publisher = {K{\"o}llen},
  address   = {Bonn},
  isbn      = {9783885797081},
  issn      = {1617-5468},
  doi       = {10.18420/informatik2021-108},
  pages     = {1303 -- 1311},
  year      = {2021},
  abstract  = {The initial idea of Robotic Process Automation (RPA) is the automation of business processes through a simple emulation of user input and output by software robots. Hence, it can be assumed that no changes of the used software systems and existing Enterprise Architecture (EA) is required. In this short, practical paper we discuss this assumption based on a real-life implementation project. We show that a successful RPA implementation might require architectural work during analysis, implementation, and migration. As practical paper we focus on exemplary lessons-learned and new questions related to RPA and EA.},
  language  = {en}
}