@incollection{SchmitzDietzeCzarnecki2019, author = {Schmitz, Manfred and Dietze, Christian and Czarnecki, Christian}, title = {Enabling digital transformation through robotic process automation at Deutsche Telekom}, series = {Enabling digital transformation through robotic process automation at Deutsche Telekom}, booktitle = {Enabling digital transformation through robotic process automation at Deutsche Telekom}, editor = {Urbach, Nils and R{\"o}glinger, Maximilian}, publisher = {Springer}, address = {Cham}, isbn = {978-3-319-95272-7}, doi = {10.1007/978-3-319-95273-4_2}, pages = {15 -- 33}, year = {2019}, abstract = {Due to the high number of customer contacts, fault clearances, installations, and product provisioning per year, the automation level of operational processes has a significant impact on financial results, quality, and customer experience. Therefore, the telecommunications operator Deutsche Telekom (DT) has defined a digital strategy with the objectives of zero complexity and zero complaint, one touch, agility in service, and disruptive thinking. In this context, Robotic Process Automation (RPA) was identified as an enabling technology to formulate and realize DT's digital strategy through automation of rule-based, routine, and predictable tasks in combination with structured and stable data.}, language = {en} } @incollection{BensbergBuscherCzarnecki2019, author = {Bensberg, Frank and Buscher, Gandalf and Czarnecki, Christian}, title = {Digital transformation and IT topics in the consulting industry: a labor market perspective}, series = {Advances in consulting research : recent findings and practical cases}, booktitle = {Advances in consulting research : recent findings and practical cases}, editor = {Nissen, Volker}, publisher = {Springer}, address = {Cham}, isbn = {978-3-319-95998-6}, doi = {10.1007/978-3-319-95999-3_16}, pages = {341 -- 357}, year = {2019}, abstract = {Information technologies, such as big data analytics, cloud computing, cyber physical systems, robotic process automation, and the internet of things, provide a sustainable impetus for the structural development of business sectors as well as the digitalization of markets, enterprises, and processes. Within the consulting industry, the proliferation of these technologies opened up the new segment of digital transformation, which focuses on setting up, controlling, and implementing projects for enterprises from a broad range of sectors. These recent developments raise the question, which requirements evolve for IT consultants as important success factors of those digital transformation projects. Therefore, this empirical contribution provides indications regarding the qualifications and competences necessary for IT consultants in the era of digital transformation from a labor market perspective. On the one hand, this knowledge base is interesting for the academic education of consultants, since it supports a market-oriented design of adequate training measures. On the other hand, insights into the competence requirements for consultants are considered relevant for skill and talent management processes in consulting practice. Assuming that consulting companies pursue a strategic human resource management approach, labor market information may also be useful to discover strategic behavioral patterns.}, language = {en} } @article{RuebbelkeVoegeleGrajewskietal.2022, author = {R{\"u}bbelke, Dirk and V{\"o}gele, Stefan and Grajewski, Matthias and Zobel, Luzy}, title = {Hydrogen-based steel production and global climate protection: An empirical analysis of the potential role of a European cross border adjustment mechanism}, series = {Journal of Cleaner Production}, volume = {380}, journal = {Journal of Cleaner Production}, number = {Part 2, Art. Nr.:135040}, publisher = {Elsevier}, issn = {0959-6526}, doi = {10.1016/j.jclepro.2022.135040}, year = {2022}, abstract = {The European Union's aim to become climate neutral by 2050 necessitates ambitious efforts to reduce carbon emissions. Large reductions can be attained particularly in energy intensive sectors like iron and steel. In order to prevent the relocation of such industries outside the EU in the course of tightening environmental regulations, the establishment of a climate club jointly with other large emitters and alternatively the unilateral implementation of an international cross-border carbon tax mechanism are proposed. This article focuses on the latter option choosing the steel sector as an example. In particular, we investigate the financial conditions under which a European cross border mechanism is capable to protect hydrogen-based steel production routes employed in Europe against more polluting competition from abroad. By using a floor price model, we assess the competitiveness of different steel production routes in selected countries. We evaluate the climate friendliness of steel production on the basis of specific GHG emissions. In addition, we utilize an input-output price model. It enables us to assess impacts of rising cost of steel production on commodities using steel as intermediates. Our results raise concerns that a cross-border tax mechanism will not suffice to bring about competitiveness of hydrogen-based steel production in Europe because the cost tends to remain higher than the cost of steel production in e.g. China. Steel is a classic example for a good used mainly as intermediate for other products. Therefore, a cross-border tax mechanism for steel will increase the price of products produced in the EU that require steel as an input. This can in turn adversely affect competitiveness of these sectors. Hence, the effects of higher steel costs on European exports should be borne in mind and could require the cross-border adjustment mechanism to also subsidize exports.}, language = {en} } @incollection{SchneiderWisselinkNoelleetal.2020, author = {Schneider, Dominik and Wisselink, Frank and N{\"o}lle, Nikolai and Czarnecki, Christian}, title = {Influence of artificial intelligence on commercial interactions in the consumer market}, series = {Automatisierung und Personalisierung von Dienstleistungen : Methoden - Potenziale - Einsatzfelder}, booktitle = {Automatisierung und Personalisierung von Dienstleistungen : Methoden - Potenziale - Einsatzfelder}, editor = {Bruhn, Manfred and Hadwich, Karsten}, publisher = {Springer Gabler}, address = {Wiesbaden}, isbn = {978-3-658-30167-5 (Print)}, doi = {10.1007/978-3-658-30168-2_7}, pages = {183 -- 205}, year = {2020}, abstract = {Recently, novel AI-based services have emerged in the consumer market. AI-based services can affect the way consumers take commercial decisions. Research on the influence of AI on commercial interactions is in its infancy. In this chapter, a framework creating a first overview of the influence of AI on commercial interactions is introduced. This framework summarizes the findings of comparing numerous customer journeys of novel AI-based services with corresponding non-AI equivalents.}, language = {en} } @incollection{CroonCzarnecki2021, author = {Croon, Philipp and Czarnecki, Christian}, title = {Liability for loss or damages caused by RPA}, series = {Robotic process automation : Management, technology, applications}, booktitle = {Robotic process automation : Management, technology, applications}, editor = {Czarnecki, Christian and Fettke, Peter}, publisher = {De Gruyter}, address = {Oldenbourg}, isbn = {9783110676778}, doi = {10.1515/9783110676693-202}, pages = {135 -- 151}, year = {2021}, abstract = {Intelligent autonomous software robots replacing human activities and performing administrative processes are reality in today's corporate world. This includes, for example, decisions about invoice payments, identification of customers for a marketing campaign, and answering customer complaints. What happens if such a software robot causes a damage? Due to the complete absence of human activities, the question is not trivial. It could even happen that no one is liable for a damage towards a third party, which could create an uncalculatable legal risk for business partners. Furthermore, the implementation and operation of those software robots involves various stakeholders, which result in the unsolvable endeavor of identifying the originator of a damage. Overall it is advisable to all involved parties to carefully consider the legal situation. This chapter discusses the liability of software robots from an interdisciplinary perspective. Based on different technical scenarios the legal aspects of liability are discussed.}, language = {en} } @incollection{BensbergAuthCzarnecki2021, author = {Bensberg, Frank and Auth, Gunnar and Czarnecki, Christian}, title = {Finding the perfect RPA match : a criteria-based selection method for RPA solutions}, series = {Robotic process automation : Management, technology, applications}, booktitle = {Robotic process automation : Management, technology, applications}, editor = {Czarnecki, Christian and Fettke, Peter}, publisher = {De Gruyter}, address = {Oldenbourg}, isbn = {978-3-11-067677-8}, doi = {10.1515/9783110676693-201}, pages = {47 -- 75}, year = {2021}, abstract = {The benefits of robotic process automation (RPA) are highly related to the usage of commercial off-the-shelf (COTS) software products that can be easily implemented and customized by business units. But, how to find the best fitting RPA product for a specific situation that creates the expected benefits? This question is related to the general area of software evaluation and selection. In the face of more than 75 RPA products currently on the market, guidance considering those specifics is required. Therefore, this chapter proposes a criteria-based selection method specifically for RPA. The method includes a quantitative evaluation of costs and benefits as well as a qualitative utility analysis based on functional criteria. By using the visualization of financial implications (VOFI) method, an application-oriented structure is provided that opposes the total cost of ownership to the time savings times salary (TSTS). For the utility analysis a detailed list of functional criteria for RPA is offered. The whole method is based on a multi-vocal review of scientific and non-scholarly literature including publications by business practitioners, consultants, and vendors. The application of the method is illustrated by a concrete RPA example. The illustrated structures, templates, and criteria can be directly utilized by practitioners in their real-life RPA implementations. In addition, a normative decision process for selecting RPA alternatives is proposed before the chapter closes with a discussion and outlook.}, language = {en} } @incollection{CzarneckiFettke2021, author = {Czarnecki, Christian and Fettke, Peter}, title = {Robotic process automation : Positioning, structuring, and framing the work}, series = {Robotic process automation : Management, technology, applications}, booktitle = {Robotic process automation : Management, technology, applications}, editor = {Czarnecki, Christian and Fettke, Peter}, publisher = {De Gruyter}, address = {Oldenbourg}, isbn = {978-3-11-067668-6 (Print)}, doi = {10.1515/9783110676693-202}, pages = {3 -- 24}, year = {2021}, abstract = {Robotic process automation (RPA) has attracted increasing attention in research and practice. This chapter positions, structures, and frames the topic as an introduction to this book. RPA is understood as a broad concept that comprises a variety of concrete solutions. From a management perspective RPA offers an innovative approach for realizing automation potentials, whereas from a technical perspective the implementation based on software products and the impact of artificial intelligence (AI) and machine learning (ML) are relevant. RPA is industry-independent and can be used, for example, in finance, telecommunications, and the public sector. With respect to RPA this chapter discusses definitions, related approaches, a structuring framework, a research framework, and an inside as well as outside architectural view. Furthermore, it provides an overview of the book combined with short summaries of each chapter.}, language = {en} } @incollection{CzarneckiHongSchmitzetal.2021, author = {Czarnecki, Christian and Hong, Chin-Gi and Schmitz, Manfred and Dietze, Christian}, title = {Enabling digital transformation through cognitive robotic process automation at Deutsche Telekom Services Europe}, series = {Digitalization Cases Vol. 2 : Mastering digital transformation for global business}, booktitle = {Digitalization Cases Vol. 2 : Mastering digital transformation for global business}, editor = {Urbach, Nils and R{\"o}glinger, Maximilian and Kautz, Karlheinz and Alias, Rose Alinda and Saunders, Carol and Wiener, Martin}, publisher = {Springer}, address = {Cham}, isbn = {978-3-030-80002-4 (Print)}, doi = {10.1007/978-3-030-80003-1}, pages = {123 -- 138}, year = {2021}, abstract = {Subject of this case is Deutsche Telekom Services Europe (DTSE), a service center for administrative processes. Due to the high volume of repetitive tasks (e.g., 100k manual uploads of offer documents into SAP per year), automation was identified as an important strategic target with a high management attention and commitment. DTSE has to work with various backend application systems without any possibility to change those systems. Furthermore, the complexity of administrative processes differed. When it comes to the transfer of unstructured data (e.g., offer documents) to structured data (e.g., MS Excel files), further cognitive technologies were needed.}, language = {en} } @book{CzarneckiDietze2017, author = {Czarnecki, Christian and Dietze, Christian}, title = {Reference architecture for the telecommunications industry: Transformation of strategy, organization, processes, data, and applications}, publisher = {Springer}, address = {Cham}, isbn = {978-3-319-46755-9 (Print)}, doi = {10.1007/978-3-319-46757-3}, pages = {XXII, 253 Seiten}, year = {2017}, abstract = {This book reflects the tremendous changes in the telecommunications industry in the course of the past few decades - shorter innovation cycles, stiffer competition and new communication products. It analyzes the transformation of processes, applications and network technologies that are now expected to take place under enormous time pressure. The International Telecommunication Union (ITU) and the TM Forum have provided reference solutions that are broadly recognized and used throughout the value chain of the telecommunications industry, and which can be considered the de facto standard. The book describes how these reference solutions can be used in a practical context: it presents the latest insights into their development, highlights lessons learned from numerous international projects and combines them with well-founded research results in enterprise architecture management and reference modeling. The complete architectural transformation is explained, from the planning and set-up stage to the implementation. Featuring a wealth of examples and illustrations, the book offers a valuable resource for telecommunication professionals, enterprise architects and project managers alike.}, language = {en} } @inproceedings{CzarneckiHeuserSpiliopoulou2009, author = {Czarnecki, Christian and Heuser, Marcus and Spiliopoulou, Myra}, title = {How does the implementation of a next generation network influence a telecommunication company?}, series = {European and Mediterranean Conference on Information Systems}, booktitle = {European and Mediterranean Conference on Information Systems}, editor = {Irani, Zahir}, publisher = {Brunel University}, address = {London}, isbn = {9781902316697}, pages = {1 -- 11}, year = {2009}, abstract = {As the potential of a Next Generation Network (NGN) is recognized, telecommunication companies consider switching to it. Although the implementation of an NGN seems to be merely a modification of the network infrastructure, it may trigger or require changes in the whole company and even influence the company strategy. To capture the effects of NGN we propose a framework based on concepts of business engineering and technical recommendations for the introduction of NGN technology. The specific design of solutions for the layers "Strategy", "Processes" and "Information Systems" as well as their interdependencies are an essential characteristic of the developed framework. We have per-formed a case study on NGN implementation and observed that all layers captured by our framework are influenced by the introduction of an NGN.}, language = {en} } @inproceedings{CzarneckiWinkelmannSpiliopoulou2011, author = {Czarnecki, Christian and Winkelmann, Axel and Spiliopoulou, Myra}, title = {Making business systems in the telecommunication industry more customer-oriented}, series = {Information Systems Development : Business Systems and Services: Modeling and Development}, booktitle = {Information Systems Development : Business Systems and Services: Modeling and Development}, editor = {Pokorny, Jaroslav and Repa, Vaclav and Richta, Karel and Wojtkowski, Wita and Linger, Henry and Barry, Chris and Lang, Michael}, publisher = {Springer}, address = {New York}, isbn = {978-1-4419-9645-9 (Print)}, doi = {10.1007/978-1-4419-9790-6_14}, pages = {169 -- 180}, year = {2011}, abstract = {Market changes have forced telecommunication companies to transform their business. Increased competition, short innovation cycles, changed usage patterns, increased customer expectations and cost reduction are the main drivers. Our objective is to analyze to what extend transformation projects have improved the orientation towards the end-customers. Therefore, we selected 38 real-life case studies that are dealing with customer orientation. Our analysis is based on a telecommunication-specific framework that aligns strategy, business processes and information systems. The result of our analysis shows the following: transformation projects that aim to improve the customer orientation are combined with clear goals on costs and revenue of the enterprise. These projects are usually directly linked to the customer touch points, but also to the development and provisioning of products. Furthermore, the analysis shows that customer orientation is not the sole trigger for transformation. There is no one-fits-all solution; rather, improved customer orientation needs aligned changes of business processes as well as information systems related to different parts of the company.}, language = {en} } @inproceedings{NursinskiStolbergGangatharanCzarnecki2016, author = {Nursinski-Stolberg, Andr{\´e} and Gangatharan, Kiritharan and Czarnecki, Christian}, title = {Development of a subject-oriented reference process model for the telecommunications industry}, series = {GI Edition Proceedings Band 259 INFORMATIK 2016}, booktitle = {GI Edition Proceedings Band 259 INFORMATIK 2016}, editor = {Mayr, Heinrich C. and Pinzger, Martin}, publisher = {Gesellschaft f{\"u}r Informatik e.V.}, address = {Bonn}, isbn = {9783885796534}, issn = {1617-5468}, pages = {699 -- 712}, year = {2016}, abstract = {Generally the usage of reference models can be structured top-down or bottom-up. The practical need of agile change and flexible organizational implementation requires a consistent mapping to an operational level. In this context, well-established reference process models are typically structured top-down. The subject-oriented Business Process Management (sBPM) offers a modeling concept that is structured bottom-up and concentrates on the process actors on an operational level. This paper applies sBPM to the enhanced Telecom Operations Map (eTOM), a well-accepted reference process model in the telecommunications industry. The resulting design artifact is a concrete example for a combination of a bottom-up and top-down developed reference model. The results are evaluated and confirmed in practical context through the involvement of the industry body TMForum.}, language = {en} } @inproceedings{CzarneckiDietze2017, author = {Czarnecki, Christian and Dietze, Christian}, title = {Domain-Specific reference modeling in the telecommunications industry}, series = {DESRIST 2017: Designing the Digital Transformation}, booktitle = {DESRIST 2017: Designing the Digital Transformation}, editor = {Maedche, Alexander and vom Brocke, Jan and Hevner, Alan}, publisher = {Springer}, address = {Cham}, isbn = {978-3-319-59144-5}, doi = {10.1007/978-3-319-59144-5_19}, pages = {313 -- 329}, year = {2017}, abstract = {The telecommunications industry is currently going through a major transformation. In this context, the enhanced Telecom Operations Map (eTOM) is a domain-specific process reference model that is offered by the industry organization TM Forum. In practice, eTOM is well accepted and confirmed as de facto standard. It provides process definitions and process flows on different levels of detail. This article discusses the reference modeling of eTOM, i.e., the design, the resulting artifact, and its evaluation based on three project cases. The application of eTOM in three projects illustrates the design approach and concrete models on strategic and operational levels. The article follows the Design Science Research (DSR) paradigm. It contributes with concrete design artifacts to the transformational needs of the telecommunications industry and offers lessons-learned from a general DSR perspective.}, language = {en} } @article{CzarneckiWinkelmannSpiliopoulou2010, author = {Czarnecki, Christian and Winkelmann, Axel and Spiliopoulou, Myra}, title = {Services in electronic telecommunication markets: a framework for planning the virtualization of processes}, series = {Electronic Markets}, volume = {20}, journal = {Electronic Markets}, number = {3-4}, publisher = {Springer}, address = {Berlin}, issn = {1422-8890}, doi = {10.1007/s12525-010-0045-8}, pages = {197 -- 207}, year = {2010}, abstract = {The potential of electronic markets in enabling innovative product bundles through flexible and sustainable partnerships is not yet fully exploited in the telecommunication industry. One reason is that bundling requires seamless de-assembling and re-assembling of business processes, whilst processes in telecommunication companies are often product-dependent and hard to virtualize. We propose a framework for the planning of the virtualization of processes, intended to assist the decision maker in prioritizing the processes to be virtualized: (a) we transfer the virtualization pre-requisites stated by the Process Virtualization Theory in the context of customer-oriented processes in the telecommunication industry and assess their importance in this context, (b) we derive IT-oriented requirements for the removal of virtualization barriers and highlight their demand on changes at different levels of the organization. We present a first evaluation of our approach in a case study and report on lessons learned and further steps to be performed.}, language = {en} } @article{CzarneckiSpiliopoulou2012, author = {Czarnecki, Christian and Spiliopoulou, Myra}, title = {A holistic framework for the implementation of a next generation network}, series = {International Journal of Business Information Systems}, volume = {9}, journal = {International Journal of Business Information Systems}, number = {4}, publisher = {Inderscience Enterprises}, address = {Olney, Bucks}, issn = {1746-0972}, doi = {10.1504/IJBIS.2012.046291}, pages = {385 -- 401}, year = {2012}, abstract = {As the potential of a next generation network (NGN) is recognised, telecommunication companies consider switching to it. Although the implementation of an NGN seems to be merely a modification of the network infrastructure, it may trigger or require changes in the whole company, because it builds upon the separation between service and transport, a flexible bundling of services to products and the streamlining of the IT infrastructure. We propose a holistic framework, structured into the layers 'strategy', 'processes' and 'information systems' and incorporate into each layer all concepts necessary for the implementation of an NGN, as well as the alignment of these concepts. As a first proof-of-concept for our framework we have performed a case study on the introduction of NGN in a large telecommunication company; we show that our framework captures all topics that are affected by an NGN implementation.}, 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} }