@article{BensbergAuthCzarnecki2018,
  author    = {Bensberg, Frank and Auth, Gunnar and Czarnecki, Christian},
  title     = {Einsatz von Text Analytics zur Unterst{\"u}tzung literaturintensiver Forschungsprozesse: Konzeption, Realisierung und Lessons Learned},
  series = {Anwendungen und Konzepte der Wirtschaftsinformatik},
  volume    = {2018},
  journal   = {Anwendungen und Konzepte der Wirtschaftsinformatik},
  number    = {8},
  publisher = {AKWI},
  address   = {Luzern},
  issn      = {2296-4592},
  doi       = {10.26034/lu.akwi.2018.3221},
  pages     = {1 -- 6},
  year      = {2018},
  abstract  = {Das anhaltende Wachstum wissenschaftlicher Ver{\"o}ffentlichungen wirft die Fragestellung auf, wie Literaturana-lysen im Rahmen von Forschungsprozessen digitalisiert und somit produktiver realisiert werden k{\"o}nnen. Insbesondere in informationstechnischen Fachgebieten ist die Forschungspraxis durch ein rasant wachsendes Publikationsaufkommen gekennzeichnet. Infolgedessen bietet sich der Einsatz von Methoden der Textanalyse (Text Analytics) an, die Textdaten automatisch vorbereiten und verarbeiten k{\"o}nnen. Erkenntnisse entstehen dabei aus Analysen von Wortarten und Subgruppen, Korrelations- sowie Zeitreihenanalysen. Dieser Beitrag stellt die Konzeption und Realisierung eines Prototypen vor, mit dem Anwender bibliographische Daten aus der etablierten Literaturdatenbank EBSCO Discovery Service mithilfe textanalytischer Methoden erschließen k{\"o}nnen. Der Prototyp basiert auf dem Analysesystem IBM Watson Explorer, das Hochschulen lizenzkostenfrei zur Verf{\"u}gung steht. Potenzielle Adressaten des Prototypen sind Forschungseinrichtungen, Beratungsunternehmen sowie Entscheidungstr{\"a}ger in Politik und Unternehmenspraxis.},
  language  = {de}
}
@article{CzarneckiBensbergAuth2019,
  author    = {Czarnecki, Christian and Bensberg, Frank and Auth, Gunnar},
  title     = {Die Rolle von Softwarerobotern f{\"u}r die zuk{\"u}nftige Arbeitswelt},
  series = {HMD Praxis der Wirtschaftsinformatik},
  volume    = {56},
  journal   = {HMD Praxis der Wirtschaftsinformatik},
  number    = {4},
  publisher = {Springer},
  address   = {Cham},
  issn      = {2198-2775},
  doi       = {10.1365/s40702-019-00548-z},
  pages     = {795 -- 808},
  year      = {2019},
  abstract  = {Im Rahmen der Digitalisierung ist die zunehmende Automatisierung von bisher manuellen Prozessschritten ein Aspekt, der massive Auswirkungen auf die zuk{\"u}nftige Arbeitswelt haben wird. In diesem Kontext werden an den Einsatz von Softwarerobotern zur Prozessautomatisierung hohe Erwartungen gekn{\"u}pft. Bei den Implementierungsans{\"a}tzen wird die Diskussion aktuell insbesondere durch Robotic Process Automation (RPA) und Chatbots gepr{\"a}gt. Beide Ans{\"a}tze verfolgen das gemeinsame Ziel einer 1:1-Automatisierung von menschlichen Handlungen und dadurch ein direktes Ersetzen von Mitarbeitern durch Maschinen. Bei RPA werden Prozesse durch Softwareroboter erlernt und automatisiert ausgef{\"u}hrt. Dabei emulieren RPA-Roboter die Eingaben auf der bestehenden Pr{\"a}sentationsschicht, so dass keine {\"A}nderungen an vorhandenen Anwendungssystemen notwendig sind. Am Markt werden bereits unterschiedliche RPA-L{\"o}sungen als Softwareprodukte angeboten. Durch Chatbots werden Ein- und Ausgaben von Anwendungssystemen {\"u}ber nat{\"u}rliche Sprache realisiert. Dadurch ist die Automatisierung von unternehmensexterner Kommunikation (z. B. mit Kunden) aber auch von unternehmensinternen Assistenzt{\"a}tigkeiten m{\"o}glich. Der Beitrag diskutiert die Auswirkungen von Softwarerobotern auf die Arbeitswelt anhand von Anwendungsbeispielen und erl{\"a}utert die unternehmensindividuelle Entscheidung {\"u}ber den Einsatz von Softwarerobotern anhand von Effektivit{\"a}ts- und Effizienzzielen.},
  language  = {de}
}
@article{CzarneckiDietze2020,
  author    = {Czarnecki, Christian and Dietze, Christian},
  title     = {Gestaltungsorientierte Forschung am Beispiel der Referenzmodellierung in der Telekommunikationsindustrie},
  series = {HMD Praxis der Wirtschaftsinformatik},
  volume    = {57},
  journal   = {HMD Praxis der Wirtschaftsinformatik},
  number    = {2},
  publisher = {Springer Nature},
  address   = {Cham},
  issn      = {2198-2775},
  doi       = {10.1365/s40702-020-00594-y},
  pages     = {310 -- 323},
  year      = {2020},
  abstract  = {Am Beispiel der Telekommunikationsindustrie zeigt der Beitrag eine konkrete Ausgestaltung anwendungsorientierter Forschung, die sowohl f{\"u}r die Praxis als auch f{\"u}r die Wissenschaft nutzen- und erkenntnisbringend ist. Forschungsgegenstand sind die Referenzmodelle des Industriegremiums TM Forum, die von vielen Telekommunikationsunternehmen zur Transformation ihrer Strukturen und Systeme genutzt werden. Es wird die langj{\"a}hrige Forschungst{\"a}tigkeit bei der Weiterentwicklung und Anwendung dieser Referenzmodelle beschrieben. Dabei wird ein konsequent gestaltungsorientierter Forschungsansatz verfolgt. Das Zusammenspiel aus kontinuierlicher Weiterentwicklung in Zusammenarbeit mit einem Industriegremium und der Anwendung in vielf{\"a}ltigen Praxisprojekten f{\"u}hrt zu einer erfolgreichen Symbiose aus praktischer Nutzengenerierung sowie wissenschaftlichem Erkenntnisgewinn. Der Beitrag stellt den gew{\"a}hlten Forschungsansatz anhand konkreter Beispiele vor. Darauf basierend werden Empfehlungen und Herausforderungen f{\"u}r eine gestaltungs- und praxisorientierte Forschung diskutiert.},
  language  = {de}
}
@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}
}
@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}
}