Alfred Werner e Heinrich Rheinboldt: genealogia e legado científico

The centenary of Alfred Werner's Nobel Prize in Chemistry has prompted this retrospect on his important contributions for the development of stereochemistry and for the understanding of the nature of the coordination compounds. His genealogy has been described, including a discussion on the famous Jørgensen-Werner controversy. As an extension, it has also been reported the German biography of Heinrich Rheinboldt, the founder of the Chemistry School at the University of São Paulo, and his relation with Werner's scientific heritage.

Automatic evaluation and data generation for analytical chemistry instrumental analysis exercises

In general, laboratory activities are costly in terms of time, space, and money. As such, the ability to provide realistically simulated laboratory data that enables students to practice data analysis techniques as a complementary activity would be expected to reduce these costs while opening up very interesting possibilities. In the present work, a novel methodology is presented for design of analytical chemistry instrumental analysis exercises that can be automatically personalized for each student and the results evaluated immediately. The proposed system provides each student with a different set of experimental data generated randomly while satisfying a set of constraints, rather than using data obtained from actual laboratory work. This allows the instructor to provide students with a set of practical problems to complement their regular laboratory work along with the corresponding feedback provided by the system's automatic evaluation process. To this end, the Goodle Grading Management System (GMS), an innovative web-based educational tool for automating the collection and assessment of practical exercises for engineering and scientific courses, was developed. The proposed methodology takes full advantage of the Goodle GMS fusion code architecture. The design of a particular exercise is provided ad hoc by the instructor and requires basic Matlab knowledge. The system has been employed with satisfactory results in several university courses. To demonstrate the automatic evaluation process, three exercises are presented in detail. The first exercise involves a linear regression analysis of data and the calculation of the quality parameters of an instrumental analysis method. The second and third exercises address two different comparison tests, a comparison test of the mean and a t-paired test.

AVOIDING FIRST-YEAR UNIVERSITY CHEMISTRY TEXTBOOKS’ MISREPRESENTATIONS IN THE TEACHING OF SPONTANEOUS REACTIONS

This paper summarizes the misrepresentations related to Gibbs energy in general chemistry textbooks. These misrepresentations arise from a problem in the terminology textbooks use. Thus, after reviewing the proper definition of each of the terms analyzed, we present two problems to exemplify the correct treatment of the quantities involved, which may help in the discussion and clarification of the misleading conventions and assumptions reported in this study.

INNOVATIVE USE OF A TABLET DEVICE TO DELIVER INSTRUCTION IN UNDERGRADUATE CHEMISTRY LECTURES

This report describes a simple, inexpensive and highly effective instructional model based on the use of a tablet device to enable the real-time projection of the instructor's digitally handwritten annotations to teach chemistry in undergraduate courses. The projection of digital handwriting allows the instructor to build, present and adapt the class contents in a dynamic fashion and to save anything that is annotated or displayed on the screen for subsequent sharing with students after each session. This method avoids the loss of continuity and information that often occurs when instructors switch between electronic slides and white/chalk board during lessons. Students acknowledged that this methodology allows them to follow the instructor's cognitive process and the progressive development of contents during lectures as the most valuable aspect of the implemented instructional model.

WOMAN IN CHEMISTRY. JANE MARCET, A RELEVANT FIGURE IN CHEMISTRY EDUCATION

A historiographical study of Jane Marcet’s role in spreading chemistry knowledge to a wider audience in the 19th century is presented here. Her efforts to spread scientific knowledge were crucial to sharing the most important theories of chemistry among different audiences, particularly women and young people. Through her book, “Conversations on Chemistry,” which was published in several editions from 1806 to 1853, she contributed significantly to chemistry education. Despite controversy over the large number of editions, this text is a strong witness to the active participation of women in science. Her scientific rigor and contribution to narrative strategies in chemistry pedagogy have given Jane Marcet consideration not only as an important woman in the scientific community of England during the first half of the 19th century but also as a central figure in the early development of chemistry diffusion and education.

Influence of topography and surface chemistry on the wetting properties of TiO2-based ceramic coatings

Vätning av fasta ytor är ett viktigt fenomen i såväl naturen som i en lång rad av industriella tillämpningar. Det är allmänt känt att vätningen av en fast yta styrs av ytans kemi samt struktur. Målsättningen med avhandlingen var att studera hur kemisk heterogenitet och ytråhet på nanometernivå påverkar vätningsegenskaperna hos en fast yta. Ytorna som studerades var titandioxid-baserade kerama ytor som framställdes med hjälp av en sol-gel process. Vätningstudierna utfördes genom kontaktvinkelmätningar, vilket innebär att man mäter vinkeln som vätska/luft-gränsskiktet hos en vätskedroppe bildar mot en fast yta. Ytråheten hos materialen studerades främst genom atomkraftsmikroskopi (AFM). I AFM detekteras ytans struktur av en mycket skarp nål som skannar ytan. Resultaten i avhandlingen kunde framgångsrikt modelleras med existerande teorier för vätning av heterogena ytor.

Episodes in carbohydrate chemistry : from β-linked mannosides to glycoconjugates

Carbohydrates are one of the most abundant classes of biomolecules on earth. In the initial stages of research on carbohydrates much effort was focused on investigation and determination of the structural aspects and complex nature of individual monosaccharides. Later on, development of protective group strategies and methods for oligosaccharide synthesis became the main topics of research. Today, the methodologies developed early on are being utilized in the production of carbohydrates for biological screening events. This multidisciplinary approach has generated the new discipline of glycobiology which focuses on research related to the appearance and biological significance of carbohydrates. In more detail, studies in glycobiology have revealed the essential roles of carbohydrates in cell-cell interactions, biological recognition events, protein folding, cell growth and tumor cell metastasis. As a result of these studies, carbohydrate derived diagnostic and therapeutic agents are likely to be of growing interest in the future. In this doctoral thesis, a journey through the fundamentals of carbohydrate synthesis is presented. The research conducted on this journey was neither limited to the study of any particular phenomena nor to the addressing of a single synthetic challenge. Instead, the focus was deliberately shifted from time to time in order to broaden the scope of the thesis, to continue the learning process and to explore new areas of carbohydrate research. Throughout the work, several previously reported synthetic protocols, especially procedures related to glycosylation reactions and protective group manipulations, were evaluated, modified and utilized or rejected. The synthetic molecules targeted within this thesis were either required for biological evaluations or utilized to study phenomena occuring in larger molecules. In addition, much effort was invested in the complete structural characterization of the synthesized compounds by a combination of NMR spectroscopic techniques and spectral simulations with the PERCH-software. This thesis provides the basics of working with carbohydrate chemistry. In more detail, synthetic strategies and experimental procedures for many different reactions and guidelines for the NMR-spectroscopic characterization of oligosaccharides and glycoconjugates are provided. Therefore, the thesis should prove valuable to researchers starting their own journeys in the ever expanding field of carbohydrate chemistry.

Surface chemistry of fibres and vessel elements in chemical and recycled pulps

Den viktigaste råvaran i papperstillverkning är pappersmassa. Massan innehåller (ved)fibrer men också finmaterial och andra typers (ved)celler, så som kärlceller. Hur dessa komponenter beter sig under arkformationen i pappersmaskinen eller hur de bidrar till egenskaperna hos det färdiga pappret avgörs till stor del av massakomponenternas ytkemiska sammansättning, fysiska struktur och mängden joniserbara grupper på ytan. I denna avhandling studerades ytegenskaperna hos fraktionerade kemiska massor och returfibermassor med avancerade analystekniker. Rester av avfärgningskemikalier identifierades på både returfibrer och på kärlceller. Dessa kan påverka arkformationen och arkstyrkan på returfiberpapper. Kärlcellernas cellväggsstruktur visade sig skilja sig från fibrernas. Resultaten kan främja utvecklingen av returfiberprosessen och användningen av kärlcellsrika lövvedsmassor.

Immediate Decision-Making and Information Needs in Intensive Care Coordination

The aim of this study was to develop a theoretical model for information integration to support the deci¬sion making of intensive care charge nurses, and physicians in charge – that is, ICU shift leaders. The study focused on the ad hoc decision-making and immediate information needs of shift leaders during the management of an intensive care unit’s (ICU) daily activities. The term ‘ad hoc decision-making’ was defined as critical judgements that are needed for a specific purpose at a precise moment with the goal of ensuring instant and adequate patient care and a fluent flow of ICU activities. Data collection and research analysis methods were tested in the identification of ICU shift leaders’ ad hoc decision-making. Decision-making of ICU charge nurses (n = 12) and physicians in charge (n = 8) was observed using a think-aloud technique in two university-affiliated Finnish ICUs for adults. The ad hoc decisions of ICU shift leaders were identified using an application of protocol analysis. In the next phase, a structured online question¬naire was developed to evaluate the immediate information needs of ICU shift leaders. A national survey was conducted in all Finnish, university-affiliated hospital ICUs for adults (n = 17). The questionnaire was sent to all charge nurses (n = 515) and physicians in charge (n = 223). Altogether, 257 charge nurses (50%) and 96 physicians in charge (43%) responded to the survey. The survey was also tested internationally in 16 Greek ICUs. From Greece, 50 charge nurses out of 240 (21%) responded to the survey. A think-aloud technique and protocol analysis were found to be applicable for the identification of the ad hoc decision-making of ICU shift leaders. During one day shift leaders made over 200 ad hoc decisions. Ad hoc decisions were made horizontally, related to the whole intensive care process, and vertically, concerning single intensive care incidents. Most of the ICU shift leaders’ ad hoc decisions were related to human resources and know-how, patient information and vital signs, and special treatments. Commonly, this ad hoc decision-making involved several multiprofessional decisions that constituted a bundle of immediate decisions and various information needs. Some of these immediate information needs were shared between the charge nurses and the physicians in charge. The majority of which concerned patient admission, the organisation and management of work, and staff allocation. In general, the information needs of charge nurses were more varied than those of physicians. It was found that many ad hoc deci-sions made by the physicians in charge produced several information needs for ICU charge nurses. This meant that before the task at hand was completed, various kinds of information was sought by the charge nurses to support the decision-making process. Most of the immediate information needs of charge nurses were related to the organisation and management of work and human resources, whereas the information needs of the physicians in charge mainly concerned direct patient care. Thus, information needs differ between professionals even if the goal of decision-making is the same. The results of the international survey confirmed these study results for charge nurses. Both in Finland and in Greece the information needs of charge nurses focused on the organisation and management of work and human resources. Many of the most crucial information needs of Finnish and Greek ICU charge nurses were common. In conclusion, it was found that ICU shift leaders make hundreds of ad hoc decisions during the course of a day related to the allocation of resources and organisation of patient care. The ad hoc decision-making of ICU shift leaders is a complex multi-professional process, which requires a lot of immediate information. Real-time support for information related to patient admission, the organisation and man¬agement of work, and allocation of staff resources is especially needed. The preliminary information integration model can be applied when real-time enterprise resource planning systems are developed for intensive care daily management

Computational chemistry studies of wood-derived lignans

This thesis is based on computational chemistry studies on lignans, focusing on the naturally occurring lignan hydroxymatairesinol (HMR) (Papers I II) and on TADDOL-like conidendrin-based chiral 1,4-diol ligands (LIGNOLs) (Papers III V). A complete quantum chemical conformational analysis on HMR was previously conducted by Dr. Antti Taskinen. In the works reported in this thesis, HMR was further studied by classical molecular dynamics (MD) simulations in aqueous solution including torsional angle analysis, quantum chemical solvation e ect study by the COnductorlike Screening MOdel (COSMO), and hydrogen bond analysis (Paper I), as well as from a catalytic point of view including protonation and deprotonation studies at di erent levels of theory (Paper II). The computational LIGNOL studies in this thesis constitute a multi-level deterministic structural optimization of the following molecules: 1,1-diphenyl (2Ph), two diastereomers of 1,1,4-triphenyl (3PhR, 3PhS), 1,1,4,4-tetraphenyl (4Ph) and 1,1,4,4-tetramethyl (4Met) 1,4-diol (Paper IV) and a conformational solvation study applying MD and COSMO (Paper V). Furthermore, a computational study on hemiketals in connection with problems in the experimental work by Docent Patrik Eklund's group synthesizing the LIGNOLs based on natural products starting from HMR, is shortly described (Paper III).

Analysis of hematologic and serum chemistry values of Spheniscus magellanicus with molecular detection of avian malarial parasites (Plasmodium spp.)

Magellanic penguins (Spheniscus magellanicus) routinely migrate from their breeding colonies to Southern Brazil often contracting diseases during this migration, notably avian malaria, which has been already reported in Brazil and throughout the world. Detection of Plasmodium spp. in blood smears is the routine diagnostic method of avian malaria, however it has a low sensitivity rate when compared to molecular methods. Considering the negative impact of avian malaria on penguins, the aim of this study was to detect the presence of Plasmodium spp. in Magellanic penguins using Polymerase Chain Reaction (PCR) and by verifying clinical, hematological, and biochemical alterations in blood samples as well as to verify the likely prognosis in response to infection. Blood samples were obtained from 75 penguins to determine packed cell volume (PCV), red blood cell (RBC) and white blood cell (WBC) counts, mean corpuscular volume (MCV), uric acid, total protein, albumin, globulin and aspartate aminotransferase (AST) activity levels. Whole blood samples were used for PCR assays. Plasmodium spp. was detected in 32.0% of the specimens using PCR and in 29.3% using microscopic analyses. Anorexia, diarrhea and neurological disorders were more frequent in penguins with malaria and a significant weight difference between infected and non-infected penguins was detected. PCV and MCV rates showed no significant difference. RBC and WBC counts were lower in animals with avian malaria and leukopenia was present in some penguins. Basophil and lymphocyte counts were lower in infected penguins along with high monocyte counts. There was no significant difference in AST activities between infected and non-infected animals. There was a significant increase in uric acid values, however a decrease in albumin values was observed in infected penguins. Based on this study, we concluded that Plasmodium spp. occurs in Magellanic penguins of rehabilitation centers in Southeastern Brazil, compromising the weight of infected animals with clinical alterations appearing in severe cases of this disease. It was also noted that, although the hematological abnormalities presented by these animals may not have been conclusive, leukopenia, monocytosis and the decrease of basophils and lymphocytes revealed an unfavorable prognosis, and Plasmodium spp. infections may progress with elevated uric acid concentration and low albumin levels.