Elucidação estrutural de substâncias orgânicas com auxílio de computador: evoluções recentes

The development of new tools for chemoinformatics, allied to the use of different algorithms and computer programmes for structure elucidation of organic compounds, is growing fast worldwide. Massive efforts in research and development are currently being pursued both by academia and the so-called chemistry software development companies. The demystification of this environment provoked by the availability of software packages and a vast array of publications exert a positive impact on chemistry. In this work, an overview concerning the more classical approaches as well as new strategies on computer-based tools for structure elucidation of organic compounds is presented. Historical background is also taken into account since these techniques began to develop around four decades ago. Attention will be paid to companies which develop, distribute or commercialize software as well as web-based and open access tools which are currently available to chemists.

Realització d'una aplicació de gestió de xarxes per a la xarxa sensefils de Manresa GuifiBages

En els últims anys, la popularitat de les xarxes sensefils (WIFI) ha anat en augment a un ritme incansable. Des de petits aparells instal•lats a les cases amb aquesta tecnologia com a complement dels routers d’accés a internet instal•lats per diverses companyies, fins a empreses fent petits desplegaments per comunicar entre si les seves seus. Al marge d’aquests escenaris, s’ha produït un fenomen social d’acolliment d’aquesta tecnologia a nivell mundial, en forma del que coneixem com a xarxes ciutadanes / xarxes lliures / xarxes socials. Aquestes xarxes han estat possibles gràcies a diverses raons que han fet assequible a col•lectius de persones, tant els aparells com els coneixements necessaris per dur a terme aquestes actuacions. Dintre d’aquest marc, al Bages, concretament a Manresa, es va començar a desenvolupar una d’aquestes xarxes. Les decisions d’aquesta xarxa d’utilitzar exclusivament hardware i software de codi obert, i determinats aspectes tècnics de la xarxa, ha comportat que la xarxa fos incompatible amb algunes de les aplicacions de gestió de xarxes existents desenvolupades per comunicats com gufi.net a Osona. És per això que per garantir el creixement, la supervivència i l’èxit d’aquesta xarxa en el temps, és indispensable poder comptar amb una eina de gestió que s’adigui a les característiques de GuifiBages. L’objectiu principal d’aquest treball és dotar a la xarxa GuifiBages de les eines necessàries per poder gestionar tota la informació referent a l’estructura de la seva xarxa, tant per facilitar l’accés a nous usuaris sense molts coneixements tècnics, com per facilitar nous desplegaments / reparacions / modificacions de la xarxa d’una manera automàtica. Com a conclusió d’aquest treball, podem afirmar que les avantatges que proporciones tecnologies com Plone, faciliten enormement la creació d’aplicacions de gestió de continguts en entorn web. Alhora, l’ús de noves tècniques de programació com AJAX o recursos com els que ofereix Google, permeten desenvolupar aplicacions web que no tenen res a envejar al software tradicional. D’altra banda, voldríem destacar l’ús exclusiu de programari lliure tant en els paquets de software necessaris pel desenvolupament, com en el sistema operatiu i programes dels ordinadors on s’ha dut a terme, demostrant que es poden desenvolupar sistemes de qualitat sense dependre de programari privatiu.

Estrategias discursivas para la construcción colaborativa del conocimiento en entornos virtuales de aprendizaje

El objetivo del presente trabajo es tratar de identificar algunas estrategias discursivas que puedan asociarse de manera específica a y al mismo tiempo, configurar las diversas fases de construcción colaborativa del conocimiento desarrolladas por grupos de estudiantes universitarios que resuelven tareas de elaboración conjunta de productos escritos en un entorno de aprendizaje mediado por ordenador. Para ello, se ha realizado un estudio de casos en situación natural, en dos situaciones o contextos instruccionales distintos, correspondientes a sendas asignaturas del ámbito de la Psicología de la Educación. En cada situación, se han seguido tres pequeños grupos de estudiantes, y se han analizado las tareas correspondientes a dos secuencias didácticas completas y consecutivas. Como resultado, se ha podido identificar un amplio conjunto de estrategias discursivas típicas de cada una de las fases de construcción colaborativa del conocimiento consideradas. Estas estrategias remiten a formas de uso del lenguaje mediante las cuales los miembros del grupo consiguen, en cada caso, alcanzar el nivel de intersubjetividad y el grado de construcción de conocimiento compartido propio de la fase.

Habilitats comunicatives per a l’aprenentatge en l’entorn virtual = Communicative skills for learning in a virtual environment

The virtual learning environments are an option in permanent training with great possibilities for adults who look for studies that are compatible with their jobs and with their family life. So as to participate in determined learning as much in attitudes as knowledge and skills. The article is dedicated to analysing the necessary linguistic habits for moving within an environment of this type and offers didactic proposals that can facilitate the active participation in a virtual course and widen the perspectives of the control of new channels of communication with objectives that are different to learning

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.

CHEMOSTAT, UM SOFTWARE GRATUITO PARA ANÁLISE EXPLORATÓRIA DE DADOS MULTIVARIADOS

The objective of this work was to develop a free access exploratory data analysis software application for academic use that is easy to install and can be handled without user-level programming due to extensive use of chemometrics and its association with applications that require purchased licenses or routines. The developed software, called Chemostat, employs Hierarchical Cluster Analysis (HCA), Principal Component Analysis (PCA), intervals Principal Component Analysis (iPCA), as well as correction methods, data transformation and outlier detection. The data can be imported from the clipboard, text files, ASCII or FT-IR Perkin-Elmer “.sp” files. It generates a variety of charts and tables that allow the analysis of results that can be exported in several formats. The main features of the software were tested using midinfrared and near-infrared spectra in vegetable oils and digital images obtained from different types of commercial diesel. In order to validate the software results, the same sets of data were analyzed using Matlab© and the results in both applications matched in various combinations. In addition to the desktop version, the reuse of algorithms allowed an online version to be provided that offers a unique experience on the web. Both applications are available in English.

Development of Collaborative Product Structure Management

The purpose of this thesis is to develop an environment or network that enables effective collaborative product structure management among stakeholders in each unit, throughout the entire product lifecycle and product data management. This thesis uses framework models as an approach to the problem. Framework model methods for development of collaborative product structure management are proposed in this study, there are three unique models depicted to support collaborative product structure management: organization model, process model and product model. In the organization model, the formation of product data management system (eDSTAT) key user network is specified. In the process model, development is based on the case company’s product development matrix. In the product model framework, product model management, product knowledge management and design knowledge management are defined as development tools and collaboration is based on web-based product structure management. Collaborative management is executed using all these approaches. A case study from an actual project at the case company is presented as an implementation; this is to verify the models’ applicability. A computer assisted design tool and the web-based product structure manager, have been used as tools of this collaboration with the support of the key user. The current PDM system, eDSTAT, is used as a piloting case for key user role. The result of this development is that the role of key user as a collaboration channel is defined and established. The key user is able to provide one on one support for the elevator projects. Also the management activities are improved through the application of process workflow by following criteria for each project milestone. The development shows effectiveness of product structure management in product lifecycle, improved production process by eliminating barriers (e.g. improvement of two-way communication) during design phase and production phase. The key user role is applicable on a global scale in the company.

Tuotannonsuunnittelu- ja -ohjausprosessin kehittäminen konepajayrityksessä

Tehdyssä kirjallisuus- ja teoriakatsauksessa vuosien 2006 - 2010 välisenä aikana, Keski-Suomessa toimivan konepajateollisuuden järjestelmätoimittajayrityksen toimeksiannosta, pyrittiin muodostamaan kokonaiskuva laajasta tuotannonsuunnittelun ja -ohjauksen aihealueesta. Perustutkimuskysymykset liittyivät ns. MPC-systeemiin, jolla tarkoitetaan sitä, että tuotannonsuunnittelu- ja ohjauskysymyksissä on huomioitava aina henkilöiden, organisaation, teknologioiden ja prosessien muodostama kokonaisuus. Operatiivisen johtamisen tehtävänä on yrityksen tuotteita koskevan kysynnän ja tarjonnan tasapainottaminen niin, että resursseja käytettäisiin ja tarvittaisiin mahdollisimman vähän vastattaessa kysyntään asiakasvaatimukset huomioiden. Tuotantostrategian pohjalta on voitava rakentaa MPC-systeemi, jonka avulla ja jota kehittäen tuotanto saavuttaisi sille asetetut suorituskykytavoitteet mm. kustannusten, laadun, nopeuden, luotettavuuden sekä tuottavuuskehityksen osalta. Työssä tarkasteltiin yleisen kolmitasoisen viitekehyksen kautta ”perinteisistä MPC-systeemien perusratkaisuista” hierarkkisia, suunnittelu- ja laskentaintensiiviä, MRP-pohjaisia sekä yksinkertaistamiseen ja nopeuteen perustuvia JIT/Lean -menetelmiä. Tämä viitekehys käsittää: 1) kysynnän- ja resurssien hallinnan, 2) yksityiskohtaisemman kapasiteetin ja materiaalien hallinnan sekä 3) tarkemman tuotannon ja hankintojen ohjauksen sekä tuotannon lattiatason osa-alueet. Johtamisen ja MPC-systeemien kehittämisen ”uusina aaltoina ja näkökulmina” raportissa käsiteltiin myös johtamisen eri koulukuntia sekä em. viitekehyksen pohjalta tarvittavia tietojärjestelmiä. Olennaisimpana johtopäätöksenä todettiin, että MRP-pohjaisten ratkaisujen lisäksi, etenkin monimutkaisia tuotteita tilausohjautuvasti valmistavien kappaletavarateollisuuden yritysten, on mahdollisesti hyödynnettävä myös kehittyneempiä suunnittelu- ja ohjausjärjestelmiä. Lisäksi huomattiin, että ”perinteisten strategioiden” rinnalle yritysten on nostettava myös tieto- ja viestintäteknologiastrategiat. On tärkeää ymmärtää, että täydellistä MPC-systeemiä ei ole vielä keksitty: jokaisen yrityksen tehtäväksi ja vastuulle jää ”oman totuutensa” muodostaminen ja systeeminsä rakentaminen sen pohjalta.

Maksullisen verkkopalvelun konsepti mediayhtiölle

Mediayhtiöt miettivät keinoja joilla saataisiin lukijat maksamaan myös verkkopalveluihin julkaistavista sisällöistä. Tässä tutkimuksessa selvitettiin tilaajapohjaisen maksullisen verkkopalvelu-mallin soveltuvuutta Talentum Media Oy:lle sekä kehitettiin yritykselle maksavia asiakkaita houkuttelevan sisältötuotteen konsepti. Tutkimuksessa ei ilmennyt syitä, joiden takia yrityksen olisi syytä lykätä maksullisen verkkopalvelun kehittämistä. Perinteistä lehteä ja sen verkkopalvelua ei kannata nähdä toistensa kilpailijoina. Käyttäjät ovat yhä valmiimpia maksamaan sisällöstä verkossa, kun se on järjestelty houkutteleviksi kokonaisuuksiksi ja paketoitu oikein, sekä kun he säästävät aikaa tai vaivaa verkkopalvelun käytöllä. Verkkopalvelun muuntaminen maksulliseksi on kuitenkin suunniteltava erittäin tarkkaan, muuten käyttäjät saattavat siirtyä ilmaisiin palveluihin. Talentumin verkkopalveluiden käyttäjille tehdyn kyselytutkimuksen mukaan yrityksen verkkopalveluiden käyttäjät maksaisivat mieluiten verkkokoulutuksista, erityisraporteista ja tutkivasta journalismista, ammattikirjojen tiivistelmistä, opastavista tietopaketeista, pörssi- ja yritystiedosta sekä näköislehdistä. Tutkimuksessa kehitettiin maksullisen verkkopalvelun konsepti, joka tarjoaa lukijoille itsensä kehittämisen välineitä sekä informaatiota nopeasti ja vaivattomasti heidän haluamaansa aikaan ja valitsemallaan päätelaitteella. Konseptia seuraavan tuotekehityshankkeen tuloksena syntyvästä verkkopalvelusta odotetaan saatavan merkittävää lisäliikevaihtoa yrityksen online-toiminnoille.

Markkinatutkimustiedon hyödyntäminen yrityksen myynnin ja markkinoinnin tarpeisiin

Tutkimuksen tavoitteena oli selvittää, miten yrityksessä käytetään markkinatutkimustietoa ja -työkaluja sekä miten markkinatutkimustiedon käyttöä yrityksessä voisi kehittää tukemaan myynnin ja markkinoinnin tarpeita. Tutkimus suoritettiin laadullisena case-tutkimuksena. Tutkimuksen teoreettinen lähdeaineisto kerättiin kirjallisuudesta sekä tieteellisistä artikkeleista ja empiirinen aineisto suorittamalla haastatteluja sekä kysely yrityksen työntekijöille. Tutkimuksen teoreettisena pohjana käytettiin liiketoimintatiedon, markkinatiedon ja kilpailijatiedon hallintaa sekä markkinatietoprosessia erityisesti tiedon käytön ja hyödyntämisen näkökulmasta. Empiirinen aineisto tutkimukseen kerättiin haastattelemalla sekä suorittamalla kysely yrityksen myynnin ja markkinoinnin parissa toimiville henkilöille. Niin teorialähteiden kuin kohdeyrityksessä kerätyn empiirisen materiaalin pohjalta voidaan todeta, että markkinatietoa käytetään asiakasrajapinnassa sekä yrityksen sisäisessä strategiatyössä. Markkinatutkimustyökalujen ja -tiedon käyttöön organisaatiossa kannustavat tiedon helppo saatavuus ja käyttö sekä ajankäytön resurssointi uuden oppimiseen. Myös tiedon tuoreus ja lyhyet yhteenvedot koettiin tärkeiksi tekijöiksi tiedon tehokkaamman hyödyntämisen edesauttajaksi.

Examining the Role of Rebranding in Perceived Image of a Product Line

The main objective for this study was to explore certain organization’s product line rebranding process and its impact on product line’s perceived image. The case company is a global paper, packaging and forest products company, business segment paper board. The audience explored is one of the company’s major customers, merchant in Germany. The research was performed as a descriptive case study with a purpose to provide longitudinal insight into the product line image and its eventual alteration as a result of the case company’s rebranding process. Mainly qualitative methods were used for conducting the research. The data for the empirical part was collected with a web-based survey at two different points of time; before the rebranded products entered the market and after they had been available approximately six months. The results of this study reveal that the case company has performed well in its attempt to improve product line’s brand image through rebranding. It was found that between the two brand image measurements the product brand image seems to have improved in all of the areas which according to theoretical framework of this study contribute to formation of brand image; brand associations, marketing communications and interpersonal relationships, not forgetting the original platform that initiated the change; technical quality modifications. In other words it may be concluded that as technical quality was brought to a new level, also assessments about the brand image improved respectively.

Promoting Programming Learning. Engagement, Automatic Assessment with Immediate Feedback in Visualizations

The skill of programming is a key asset for every computer science student. Many studies have shown that this is a hard skill to learn and the outcomes of programming courses have often been substandard. Thus, a range of methods and tools have been developed to assist students’ learning processes. One of the biggest fields in computer science education is the use of visualizations as a learning aid and many visualization based tools have been developed to aid the learning process during last few decades. Studies conducted in this thesis focus on two different visualizationbased tools TRAKLA2 and ViLLE. This thesis includes results from multiple empirical studies about what kind of effects the introduction and usage of these tools have on students’ opinions and performance, and what kind of implications there are from a teacher’s point of view. The results from studies in this thesis show that students preferred to do web-based exercises, and felt that those exercises contributed to their learning. The usage of the tool motivated students to work harder during their course, which was shown in overall course performance and drop-out statistics. We have also shown that visualization-based tools can be used to enhance the learning process, and one of the key factors is the higher and active level of engagement (see. Engagement Taxonomy by Naps et al., 2002). The automatic grading accompanied with immediate feedback helps students to overcome obstacles during the learning process, and to grasp the key element in the learning task. These kinds of tools can help us to cope with the fact that many programming courses are overcrowded with limited teaching resources. These tools allows us to tackle this problem by utilizing automatic assessment in exercises that are most suitable to be done in the web (like tracing and simulation) since its supports students’ independent learning regardless of time and place. In summary, we can use our course’s resources more efficiently to increase the quality of the learning experience of the students and the teaching experience of the teacher, and even increase performance of the students. There are also methodological results from this thesis which contribute to developing insight into the conduct of empirical evaluations of new tools or techniques. When we evaluate a new tool, especially one accompanied with visualization, we need to give a proper introduction to it and to the graphical notation used by tool. The standard procedure should also include capturing the screen with audio to confirm that the participants of the experiment are doing what they are supposed to do. By taken such measures in the study of the learning impact of visualization support for learning, we can avoid drawing false conclusion from our experiments. As computer science educators, we face two important challenges. Firstly, we need to start to deliver the message in our own institution and all over the world about the new – scientifically proven – innovations in teaching like TRAKLA2 and ViLLE. Secondly, we have the relevant experience of conducting teaching related experiment, and thus we can support our colleagues to learn essential know-how of the research based improvement of their teaching. This change can transform academic teaching into publications and by utilizing this approach we can significantly increase the adoption of the new tools and techniques, and overall increase the knowledge of best-practices. In future, we need to combine our forces and tackle these universal and common problems together by creating multi-national and multiinstitutional research projects. We need to create a community and a platform in which we can share these best practices and at the same time conduct multi-national research projects easily.

Under ytan, vid ytan och ovanför ytan : analys av tanken bakom tre läromedel i slöjd

This thesis is based on the personal experience gained related to the planning and production of three web-based teaching materials for the teaching subject knownas sloyd at the comprehensive school in Finland. After the teaching materials had been produced and published on the Internet at the Finnish textile teachers' website KässäBoxi, the idea for this thesis emanated from the questions: Why do the three teaching materials look the way they do and why do other textile teachers comment that they are different? In earlier sloyd educational research it has been stated that a scientific paradigm affects the individual ideology of a sloyd teacher. The aimfor my doctoral thesis is to continue on the topic. As the area of interest comprises the thought behind three teaching materials in sloyd, the aim of the thesis is to show how teaching and educational ideologies in sloyd appear in the teaching materials at hand. The research approach has parallels to research about another, tangible phenomena, namely the iceberg. In a similar way as an iceberg, a teaching material has a profound base, but the base is not always completely visible to the user of the teaching material. In this thesis I strive to show what there is under the surface, on the surface and above the surface of three teaching materials in sloyd. The research approach is defined as qualitative and phenomenologic-hermeneutic. The analysis results in knowledge about how the producer of a teaching material affects the character of a teaching material by choices concerning for example the form, structure, language and illustrations of the teaching material. The analysis also shows how the producers' individual educational and teaching ideologies within the teaching subject at hand appear by means of traces concerning the view on the pupil and the teacher, and the view on planning and conducting teaching in sloyd. The thesis also results in knowledge about how sloyd educational scientific theories and demands from society, as they are stated in the national core curriculum, appear in the three teaching materials. The application of the sloyd educational scientific theory of individual sloyd activity as a holistic educative system is also widened in the thesis. This thesis contributes to future research on producing teaching materials by information about what aspects a producer of teaching materials needs to consider and how the aspects become visible in the teaching materials. This kind of knowledge is valuable to teacher students in sloyd, to teachers in sloyd who intend to plan and produce teaching materials and to teachers who tutor the planning and production of teaching materials.

Yliopistohakijan päätöksentekoprosessi markkinointiviestinnän näkökulmasta

Tutkielman tavoitteena on selventää yliopistohakijan päätöksentekoprosessia. Jotta yliopistohakijan päätöksentekoon pystyttiin tarkemmin tutustumaan, selvitettiin informaationhakua hyödyllisien viestintäkanavien ja vaihtoehtojen vertailua tärkeiden valintakriteerien avuilla. Tutkielmassa tarkasteltiin myös sitoutuneisuutta ja subjektiivista tietotasoa, jotta hakijan viitekehystä pystyttiin tarkemmin ymmärtämään. Yliopistohakijoihin kohdistuvaa mainonnan tehokkuutta selvitettiin kolmen mainoksen avulla. Tutkielman empiirinen osa toteutettiin kvantitatiivisena internet -pohjaisena kyselytutkimuksena tilastollisin menetelmin. Otos (n=290) koostui valmennuskurssilla olevista opiskelijoista keväällä 2010. Vastausprosentiksi saatiin 33 %. Johtopäätöksenä voidaan todeta, että yliopistohakijan päätöksentekoprosessi on hyvin monimutkainen. Monimutkaisuutta prosessiin tuo useiden attribuuttien vaikuttavuus päätöksenteossa. Tutkielma on tuottanut viitekehyksen, jonka avulla voidaan havaita yliopistohakijalle tärkeät viestintäkanavat sekä valintakriteerit. Tutkielman avulla myös havaittiin, että yliopistohakijat ovat korkeasti sitoutuneita yliopistohakuun.

The development and evaluation of a distance learning system in ophthalmology

INTRODUCTION: Web-based e-learning is a teaching tool increasingly used in many medical schools and specialist fields, including ophthalmology. AIMS: this pilot study aimed to develop internet-based course-based clinical cases and to evaluate the effectiveness of this method within a graduate medical education group. METHODS: this was an interventional randomized study. First, a website was built using a distance learning platform. Sixteen first-year ophthalmology residents were then divided into two randomized groups: one experimental group, which was submitted to the intervention (use of the e-learning site) and another control group, which was not submitted to the intervention. The students answered a printed clinical case and their scores were compared. RESULTS: there was no statistically significant difference between the groups. CONCLUSION: We were able to successfully develop the e-learning site and the respective clinical cases. Despite the fact that there was no statistically significant difference between the access and the non access group, the study was a pioneer in our department, since a clinical case online program had never previously been developed.