Team COUNCIL OF RICKS submission for EUPA YPIC 2017

Analytical chemistry is the science of research methods for the qualitative and quantitative composition of substances. Recently, physico-chemical experimental methods of research, characterized by speed, accuracy and high sensitivity, have been widely implemented - these are chromatography, polarography, potentiometry, spectrophotometry, etc. In all these methods, we use various calculation problems. The ability to solve calculation problems in analytical chemistry is one of the important components of the professional competence of students, because it is a general theoretical basic discipline in the system of training future pharmacists. The use of calculation problems is one of the constituent parts of pharmaceutical education, along with the study and assimilation of theoretical material and the mastery of experimental techniques. The introduction of calculation problems into the educational process makes it possible to implement the following didactic principles of education: ensuring the independence and activity of students, achieving the unity of knowledge and skills, establishing connections between learning and everyday life. At the same time, it is ensured: the development of the optimal method of approach to the theoretical substantiation of the condition of the problem; consolidation of rules, terms, laws, equations; understanding the connection of physical quantities, polytechnic training of students' knowledge; specification, systematization, strengthening and verification of students' knowledge; the combination of theory and practice, the ability to put one's knowledge into practice. The article presents the experience of using calculation problems in analytical chemistry at the Department of Chemistry, Pharmaceutical Analysis and Postgraduate Education for the second-year students of the Faculty of Pharmacy. The main attention is paid to the method of solving problems. The main stages of solving the problem are considered, namely: Determination of the standard of actions (classification of calculation problem systems, their analysis, solution plan and solution design). Trial tasks (semi-independent work on solving problems with proposed algorithms, instructions, some indicative actions). Independent work of an educational nature (problems and benchmarks of their solutions are proposed, which students can use after completing the independent work stage). Thematic independent work (the ability to solve complex problems and the level of the student's mastery of the relevant competence are tested). The use of calculation problems on the example of various topics of practical classes with different types of control and the scheme for evaluating student activity are described. It is shown that the use of calculation problems in the educational process contributes to the improvement of students' perception of the educational material in the discipline, encourages them to perform independent work, and forms the competencies necessary for successful learning. The proposed system contributes to a higher quality study of the fundamental discipline by a future pharmacist, makes it possible to intensify the educational process, acquaints students with the theoretical foundations of problem-solving methods, develops the ability to solve problems in analytical chemistry of various types provided by the current curriculum.

ALL physicists and chemists, with many who, though less directly, are yet no less deeply interested in the subjects opened up by the study of the phenomena of the discharge tube, will rejoice that Sir J. J. Thomson has found time, amid his many preoccupations, to bring out this second edition of his well-known monograph on rays of positive electricity. The output of scientific work is now so enormous that it is difficult to keep pace with it even in one's own special line of study. It would be practi cally impossible, if it were not for the assistance given by books such as this, ever to come abreast once more of a subject in which one has once fallen behind. In writing this clear and authoritative account of the present state of a subject which he has done so much to develop, Sir J. J. Thomson has performed a real service to science. Rays of Positive Electricity and their Application to Chemical Analyses. By Sir J. J. Thomson. (Monographs on Physics.) Second edition. Pp. x+237+ix pl. (London: Longmans, Green and Co., 1921.) 16s. net.

The application of the Kalman filter to the solution of a variety of problems in analytical chemistry is reviewed. Five examples are selected from the literature to illustrate the use of Kalman filtering techniques for obtaining least‐squares estimates fo several parameters of analytical importance. These examples include multicomponent curve resolution and concentration estimation, correction for variable background responses, calibration with drift compensation, and estimation of kinetic parameters for first‐order reactions and for heterogeneous charge‐transfer reactions. An adaptive Kalman filtering technique is required for the solution of the background correction problem, and the extended Kalman filter algorithm is required for the solution of the nonlinear kinetic problems. For each case, the results that were obtained are summarized, and some advantages of Kalman filtering over traditional least‐squares approaches are discussed.

Download options Please wait... Article information DOI https://doi.org/10.1039/AD9751200199 Article type Paper Download Citation Proc. Anal. Div. Chem. Soc., 1975,12, 199-208 BibTex EndNote MEDLINE ProCite ReferenceManager RefWorks RIS Permissions Request permissions The Fourth Theophilus Redwood Lecture. Polarography in attacking practical and theoretical problems in Analytical Chemistry P. Zuman, Proc. Anal. Div. Chem. Soc., 1975, 12, 199 DOI: 10.1039/AD9751200199 To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page. If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given. If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page. Read more about how to correctly acknowledge RSC content. Search articles by author Petr Zuman

The structure and content of main Russian books of problems in analytical chemistry were analyzed. It was revealed that they incompletely correspond to the standard curriculum (not enough problems on instrumental methods, separation, and preconcentration), to the content of main textbooks, and to conventional didactic requirements (lack or small number of complex or nonstandard problems). The mathematical tools known to students are insufficiently employed. Recommendations are given on the use of previously published books of problems and on the development of new ones.

Examples of early Scandinavian papers on microfluidics, miniaturized sensors and integrated systems date back to the early to mid-90s. At that time, the emergence of lab-on-a-chip systems and micro-Total-Analysis-Systems was driven on the one side by analytical chemists trying to incorporate and miniaturize all steps of an analytical process. Here, separation methods and, in particular capillary electrophoresis, played a central role in those early days. Coming from another angle, engineers with experience in semiconductor technology, microfabrication and fluid mechanics were also investigating novel ways to manipulate fluids in confined spaces and apply this to problems in chemistry, biology and medicine. Both ‘‘camps’’ have a strong tradition in Scandinavia, which is why it is hardly surprising that Scandinavian researchers at academic institutions, as well as in companies, were involved in the establishment of the field of lab-on-achip from the get-go. Across the Scandinavian territory a number of nucleation points can readily be found. In particular, the Uppsala region in Sweden pioneered early developments in industry, headed by Pharmacia Biotech, which had a research unit at the time doing very early developments in hot embossed polymer microchannels for microfluidic manipulations. This later gave rise to Gyros AB, developing centrifugal microfluidics-based assays and sample preparation. Also, the SPR technology and the commercialization of immuno affinity interaction instrumentation was pioneered in Uppsala by Biacore. Since then, many other strongholds, from Aalto University in Finland to the centers in the Oslo area and Trondheim in Norway, to KTH, Chalmers, Linkoping and Lund in Sweden and on to DTU in Denmark, have been established and continue to thrive. An important milestone for the consolidation of LOC research in Scandinavia and an acknowledgement of the research quality in the region was certainly the MicroTAS conference in Malmo in 2004, the major international conference on miniaturized systems for application in the life sciences, at that time attended by about 750 people. Department of Measurement Technology and Industrial Electrical Engineering, Lund University, Lund, Sweden. E-mail: thomas.laurell@elmat.lth.se Department of Micro and Nanotechnology, Technical University of Denmark, Lyngby, Denmark. E-mail: joerg.kutter@nanotech.dtu.dk

Genetic algorithms (GA's) are search algorithms that imitate nature with their Darwinian survival of the fittest approach. They are well suited for searching among a large number of possibilities for solutions because they exploit knowledge contained in a population of initial solutions to generate new and potentially better solutions. GA's have several advantages over conventional search techniques. First, GA's consider many points in the search space simultaneously. Because GA's utilize parallelism in which a large number of candidate solutions are simultaneously searched, more of the response surface is probed, so there is a reduced chance of convergence to a local minimum. Second, genetic algorithms make no assumption about the geometry of the response surface. Hence, discontinuities or singularities in the response surface, which rule out the use of derivative or simplex based methods, will not pose a problem for GA's. Third, the computational environment offered by a GA can be readily adjusted to match a particular application. Thus, GA's can be tailored for individual problems. Consequently, GA's can be used to solve a variety of data analysis problems in chemistry including curve fitting, parameter estimation, function optimization, calibration, classification, and wavelength and feature selection.

Chemoinformatics is broadly a scientific discipline encompassing the design, creation, organization, management, retrieval, analysis, dissemination, visualization and use of chemical information. It is distinct from other computational molecular modeling approaches in that it uses unique representations of chemical structures in the form of multiple chemical descriptors; has its own metrics for defining similarity and diversity of chemical compound libraries; and applies a wide array of statistical, data mining and machine learning techniques to very large collections of chemical compounds in order to establish robust relationships between chemical structure and its physical or biological properties. Chemoinformatics addresses a broad range of problems in chemistry and biology; however, the most commonly known applications of chemoinformatics approaches have been arguably in the area of drug discovery where chemoinformatics tools have played a central role in the analysis and interpretation of structure-property data collected by the means of modern high throughput screening. Early stages in modern drug discovery often involved screening small molecules for their effects on a selected protein target or a model of a biological pathway. In the past fifteen years, innovative technologies that enable rapid synthesis and high throughput screening of large libraries of compounds have been adopted in almost all major pharmaceutical and biotech companies. As a result, there has been a huge increase in the number of compounds available on a routine basis to quickly screen for novel drug candidates against new targets/pathways. In contrast, such technologies have rarely become available to the academic research community, thus limiting its ability to conduct large scale chemical genetics or chemical genomics research. However, the landscape of publicly available experimental data collection methods for chemoinformatics has changed dramatically in very recent years. The term "virtual screening" is commonly associated with methodologies that rely on the explicit knowledge of three-dimensional structure of the target protein to identify potential bioactive compounds. Traditional docking protocols and scoring functions rely on explicitly defined three dimensional coordinates and standard definitions of atom types of both receptors and ligands. Albeit reasonably accurate in many cases, conventional structure based virtual screening approaches are relatively computationally inefficient, which has precluded them from screening really large compound collections. Significant progress has been achieved over many years of research in developing many structure based virtual screening approaches. This book is the first monograph that summarizes innovative applications of efficient chemoinformatics approaches towards the goal of screening large chemical libraries. The focus on virtual screening expands chemoinformatics beyond its traditional boundaries as a synthetic and data-analytical area of research towards its recognition as a predictive and decision support scientific discipline. The approaches discussed by the contributors to the monograph rely on chemoinformatics concepts such as: -representation of molecules using multiple descriptors of chemical structures -advanced chemical similarity calculations in multidimensional descriptor spaces -the use of advanced machine learning and data mining approaches for building quantitative and predictive structure activity models -the use of chemoinformatics methodologies for the analysis of drug-likeness and property prediction -the emerging trend on combining chemoinformatics and bioinformatics concepts in structure based drug discovery The chapters of the book are organized in a logical flow that a typical chemoinformatics project would follow - from structure representation and comparison to data analysis and model building to applications of structure-property relationship models for hit identification and chemical library design. It opens with the overview of modern methods of compounds library design, followed by a chapter devoted to molecular similarity analysis. Four sections describe virtual screening based on the using of molecular fragments, 2D pharmacophores and 3D pharmacophores. Application of fuzzy pharmacophores for libraries design is the subject of the next chapter followed by a chapter dealing with QSAR studies based on local molecular parameters. Probabilistic approaches based on 2D descriptors in assessment of biological activities are also described with an overview of the modern methods and software for ADME prediction. The book ends with a chapter describing the new approach of coding the receptor binding sites and their respective ligands in multidimensional chemical descriptor space that affords an interesting and efficient alternative to traditional docking and screening techniques. Ligand-based approaches, which are in the focus of this work, are more computationally efficient compared to structure-based virtual screening and there are very few books related to modern developments in this field. The focus on extending the experiences accumulated in traditional areas of chemoinformatics research such as Quantitative Structure Activity Relationships (QSAR) or chemical similarity searching towards virtual screening make the theme of this monograph essential reading for researchers in the area of computer-aided drug discovery. However, due to its generic data-analytical focus there will be a growing application of chemoinformatics approaches in multiple areas of chemical and biological research such as synthesis planning, nanotechnology, proteomics, physical and analytical chemistry and chemical genomics.

The principles of photoemission spectroscopy and of its application to problems in chemistry and physics are discussed. Examples will be presented for atoms, molecules, solids and surfaces. The following topics will be discussed: binding energies of core levels (rare gases), binding energies of valence levels (CO), analysis of a valence band spectrum in terms of MO-calculations (C6H6), core polarization (O2), chemical shift (O), plasmon excitations (Be-metal), energy dispersion relations for a solid (Cu), exchange splitting in a metal (Ni), surface states (Si), energy levels of adsorbates (Ni on Au, C6H6 on Ni).

In many areas of research and industrial situations, including many data analytic problems in chemistry, a strong nonlinear relation between different sets of data may exist. While linear models may be a good simple approximation to these problems, when nonlinearity is severe they often perform unacceptably. The nonlinear partial least squares (PLS) method was developed in the area of chemical data analysis. A specific feature of PLS is that relations between sets of observed variables are modeled by means of latent variables usually not directly observed and measured. Since its introduction, two methodologically different concepts of fitting existing nonlinear relationships initiated development of a series of different nonlinear PLS models. General principles of the two concepts and representative models are reviewed in this chapter. The aim of the chapter is two-fold i) to clearly summarize achieved results and thus ii) to motivate development of new computationally efficient nonlinear PLS models with better performance and good interpretability.

3 Principal Component Analysis of Chemical Data

Most reactions can be performed in solution and on a surface, yet the challenges faced in applying known reactions or in developing entirely new reactions for modifying surfaces remain formidable. The products of many reactions performed in solution can be characterized in minutes, and even products having complex structures can be characterized in hours. When performed on surfaces, even the most basic reactions require a substantial effort--requiring several weeks--to characterize the yields and structures of the products. This contrast stems from the lack of convenient analytical tools that provide rapid information on the structures of molecules attached to a surface. This review describes recent work that has established mass spectrometry as a powerful method for developing and characterizing a broad range of chemical reactions of molecules attached to self-assembled monolayers of alkanethiolates on gold. The SAMDI-TOF mass spectrometry technique will enable a next generation of applications of molecularly defined surfaces to problems in chemistry and biology.

I have described at some length the application of Positive Rays to chemical analysis: one of the main reasons for writing this book was the hope that it might induce others, and espe cially chemists, to try this method of analysis.I feel sure that there are many problems in Chemistry which could be solved with far greater ease by this than by any other method.The method is surprisingly sensitive."J.

The fundamental problem in chemistry is transmutation. How can two homogeneous stuffs with very different properties merge to form another homogeneous material whose properties are different from the reactants? ‘The analysis of stuff’ outlines the history of chemical analysis beginning in the early 16th century with Paracelsus, a deeply religious practising doctor who began to work with chemical remedies rather than those based on plants. The iatrochemistry movement promoted by Paracelsians meant that chemistry became part of the European medical curriculum. Other key characters in the chemical revolution are also discussed—Joan Baptista van Helmont, Daniel Sennert, and Robert Boyle—along with the documentation of elements by Antoine Lavoisier and Isaac Newton.

Computer programs have been developed to aid almost all aspects of chemistry and chemical engineering. Earlier work focussed on problems of data acquisition, data reduction and number crunching problems. However, AI techniques are now being applied to non-numeric reasoning problems in chemistry, such as, the molecular structure elucidation and optimization of chemical synthesis routes. In chemical engineering knowledge based expert systems are now being developed to assist in solving problems such as: Fault diagnosis, process control and monitoring, planning and design.In this paper about a dozen expert systems which are in service of chemical world have been discussed. Some of the classic systems such as DENDRAL and CRYSALIS have been extensively discussed with pertinent figures and transcripts. While some of the newly emerging systems have been briefly touched.It has been concluded that AI techniques have proved eminently suitable for solving huge combinatorial problems of chemical analysis. Heuristic—search paradigm works very well to represent the myriad permutations and combinations of chemical synthesis. In chemical engineering research is on-going to apply knowledge engineering techniques to solve hitherto intractable problems of diagnostics and design.