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- ItemClassifying multi-model wheat yield impact response surfaces showing sensitivity to temperature and precipitation change(Amsterdam [u.a.] : Elsevier, 2017) Fronzek, Stefan; Pirttioja, Nina; Carter, Timothy R.; Bindi, Marco; Hoffmann, Holger; Palosuo, Taru; Ruiz-Ramos, Margarita; Tao, Fulu; Trnka, Miroslav; Acutis, Marco; Asseng, Senthold; Baranowski, Piotr; Basso, Bruno; Bodin, Per; Buis, Samuel; Cammarano, Davide; Deligios, Paola; Destain, Marie-France; Dumont, Benjamin; Ewert, Frank; Ferrise, Roberto; François, Louis; Gaiser, Thomas; Hlavinka, Petr; Jacquemin, Ingrid; Kersebaum, Kurt Christian; Kollas, Chris; Krzyszczak, Jaromir; Lorite, Ignacio J.; Minet, Julien; Minguez, M. Ines; Montesino, Manuel; Moriondo, Marco; Müller, Christoph; Nendel, Claas; Öztürk, Isik; Perego, Alessia; Rodríguez, Alfredo; Ruane, Alex C.; Ruget, Françoise; Sanna, Mattia; Semenov, Mikhail A.; Slawinski, Cezary; Stratonovitch, Pierre; Supit, Iwan; Waha, Katharina; Wang, Enli; Wu, Lianhai; Zhao, Zhigan; Rötter, Reimund P.Crop growth simulation models can differ greatly in their treatment of key processes and hence in their response to environmental conditions. Here, we used an ensemble of 26 process-based wheat models applied at sites across a European transect to compare their sensitivity to changes in temperature (−2 to +9°C) and precipitation (−50 to +50%). Model results were analysed by plotting them as impact response surfaces (IRSs), classifying the IRS patterns of individual model simulations, describing these classes and analysing factors that may explain the major differences in model responses. The model ensemble was used to simulate yields of winter and spring wheat at four sites in Finland, Germany and Spain. Results were plotted as IRSs that show changes in yields relative to the baseline with respect to temperature and precipitation. IRSs of 30-year means and selected extreme years were classified using two approaches describing their pattern. The expert diagnostic approach (EDA) combines two aspects of IRS patterns: location of the maximum yield (nine classes) and strength of the yield response with respect to climate (four classes), resulting in a total of 36 combined classes defined using criteria pre-specified by experts. The statistical diagnostic approach (SDA) groups IRSs by comparing their pattern and magnitude, without attempting to interpret these features. It applies a hierarchical clustering method, grouping response patterns using a distance metric that combines the spatial correlation and Euclidian distance between IRS pairs. The two approaches were used to investigate whether different patterns of yield response could be related to different properties of the crop models, specifically their genealogy, calibration and process description. Although no single model property across a large model ensemble was found to explain the integrated yield response to temperature and precipitation perturbations, the application of the EDA and SDA approaches revealed their capability to distinguish: (i) stronger yield responses to precipitation for winter wheat than spring wheat; (ii) differing strengths of response to climate changes for years with anomalous weather conditions compared to period-average conditions; (iii) the influence of site conditions on yield patterns; (iv) similarities in IRS patterns among models with related genealogy; (v) similarities in IRS patterns for models with simpler process descriptions of root growth and water uptake compared to those with more complex descriptions; and (vi) a closer correspondence of IRS patterns in models using partitioning schemes to represent yield formation than in those using a harvest index. Such results can inform future crop modelling studies that seek to exploit the diversity of multi-model ensembles, by distinguishing ensemble members that span a wide range of responses as well as those that display implausible behaviour or strong mutual similarities.
- ItemAnalysis of complex drugs by comprehensive two-dimensional gas chromatography and high-resolution mass spectrometry: detailed chemical description of the active pharmaceutical ingredient sodium bituminosulfonate and its process intermediates(Heidelberg [u.a.] : Springer, 2022) Schwalb, Lukas; Tiemann, Ole; Käfer, Uwe; Gröger, Thomas; Rüger, Christopher Paul; Gayko, Guido; Zimmermann, RalfThe European pharmacopeia provides analytical methods for the chemical characterization of active pharmaceutical ingredients (APIs). However, the complexity of some APIs exceeds the limitations of the currently prevailing physicochemical methods. Sodium bituminosulfonate (SBS) is described by the collection of key parameters of generalizing criteria such as dry matter, sulfur and sodium content, and neutrality, but techniques to unravel the complexity on a molecular level are lacking. We present a study based on online derivatization with tetramethylammonium hydroxide in combination with comprehensive two-dimensional gas chromatography coupled to an electron ionization high-resolution time-of-flight mass spectrometer (GC × GC-HR-ToF–MS) for the chemical description of SBS as well as its process intermediates. The application of GC × GC allowed the comprehensive description of the chemical components in the API and the process intermediates for the first time. Furthermore, it was possible to classify peaks regarding their elemental and structural composition based on accurate mass information, elution behavior, and mass fragmentation pattern. This work demonstrates not only the general applicability, advantages but also limitations of GC × GC for the characterization of APIs for complex drugs. Graphical Abstract: [Figure not available: see fulltext.]
- ItemApplication of machine learning to object manipulation with bio-inspired microstructures(Rio de Janeiro : Elsevier, 2023) Samri, Manar; Thiemecke, Jonathan; Hensel, René; Arzt, EduardBioinspired fibrillar adhesives have been proposed for novel gripping systems with enhanced scalability and resource efficiency. Here, we propose an in-situ optical monitoring system of the contact signatures, coupled with image processing and machine learning. Visual features were extracted from the contact signature images recorded at maximum compressive preload and after lifting a glass object. The algorithm was trained to cope with several degrees of misalignment and with unbalanced weight distributions by off-center gripping. The system allowed an assessment of the picking process for objects of various mass (200, 300, and 400 g). Several classifiers showed a high accuracy of about 90 % for successful prediction of attachment, depending on the mass of the object. The results promise improved reliability of handling objects, even in difficult situations.
- ItemRecent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features(Copenhagen : Munksgaard, 2019) Zagorac, D.; Müller, H.; Ruehl, S.; Zagorac, J.; Rehme, S.The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.
- ItemCalibrating mini-mental state examination scores to predict misdiagnosed dementia patients(Basel : MDPI, 2021) Vyas, Akhilesh; Aisopos, Fotis; Vidal, Maria-Esther; Garrard, Peter; Paliouras, GeorgeMini-Mental State Examination (MMSE) is used as a diagnostic test for dementia to screen a patient’s cognitive assessment and disease severity. However, these examinations are often inaccurate and unreliable either due to human error or due to patients’ physical disability to correctly interpret the questions as well as motor deficit. Erroneous data may lead to a wrong assessment of a specific patient. Therefore, other clinical factors (e.g., gender and comorbidities) existing in electronic health records, can also play a significant role, while reporting her examination results. This work considers various clinical attributes of dementia patients to accurately determine their cognitive status in terms of the Mini-Mental State Examination (MMSE) Score. We employ machine learning models to calibrate MMSE score and classify the correctness of diagnosis among patients, in order to assist clinicians in a better understanding of the progression of cognitive impairment and subsequent treatment. For this purpose, we utilize a curated real-world ageing study data. A random forest prediction model is employed to estimate the Mini-Mental State Examination score, related to the diagnostic classification of patients.This model uses various clinical attributes to provide accurate MMSE predictions, succeeding in correcting an important percentage of cases that contain previously identified miscalculated scores in our dataset. Furthermore, we provide an effective classification mechanism for automatically identifying patient episodes with inaccurate MMSE values with high confidence. These tools can be combined to assist clinicians in automatically finding episodes within patient medical records where the MMSE score is probably miscalculated and estimating what the correct value should be. This provides valuable support in the decision making process for diagnosing potential dementia patients.
- ItemAvenues of archetype analysis: roots, achievements, and next steps in sustainability research(Wolfville, Nova Scotia : Resilience Alliance, 2021) Eisenack, Klaus; Oberlack, Christoph; Sietz, DianaRecent years have seen a proliferation of studies that use archetype analysis to better understand and to foster transitions toward sustainability. This growing literature reveals a common methodological ground, as well as a variety of perspectives and practices. In this paper, we provide an historical overview of the roots of archetype analysis from ancient philosophy to recent sustainability science. We thereby derive core features of the archetype approach, which we frame by eight propositions. We then introduce the Special Feature, “Archetype Analysis in Sustainability Research,” which offers a consolidated understanding of the approach, a portfolio of methods, and quality criteria, as well as cutting-edge applications. By reflecting on the Special Feature’s empirical and methodological contributions, we hope that the showcased advances, exemplary applications, and conceptual clarifications will help to design future research that contributes to collaborative learning on archetypical patterns leading toward sustainability. The paper concludes with an outlook highlighting central directions for the next wave of archetype analyses.
- ItemClassification and clustering: models, software and applications(Berlin : Weierstraß-Institut für Angewandte Analysis und Stochastik, 2009) Mucha, Hans-Joachim; Ritter, GunterWe are pleased to present the report on the 30th Fall Meeting of the working group ``Data Analysis and Numerical Classification'' (AG-DANK) of the German Classification Society. The meeting took place at the Weierstrass Institute for Applied Analysis and Stochastics (WIAS), Berlin, from Friday Nov. 14 till Saturday Nov. 15, 2008. Already 12 years ago, WIAS had hosted a traditional Fall Meeting with special focus on classification and multivariate graphics (Mucha and Bock, 1996). This time, the special topics were stability of clustering and classification, mixture decomposition, visualization, and statistical software.
- ItemDetecting ineffective features for pattern recognition(Oberwolfach : Mathematisches Forschungsinstitut Oberwolfach, 2017) Györfi, László; Walk, HarroFor a binary classification problem, the hypothesis testing is studied, that a component of the observation vector is not effective, i.e., that component carries no information for the classification. We introduce nearest neighbor and partitioning estimates of the Bayes error probability, which result in a strongly consistent test.