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A 3D-Printed Smartphone-based Fluorescence Spectrometer: A Universal Design for Do-It-Yourself Experiments in Education

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JOURNAL OF CHEMICAL EDUCATION 2024年第12期101卷 5395-5401页

作者： Pap, Levente G. Stratton, John A. Florida Gulf Coast Univ Dept Chem Ft Myers FL 33965 USA Florida Gulf Coast Univ Water Sch Ft Myers FL 33965 USA

Developing portable, cost-effective analytical tools is crucial to expose students to advanced spectrometric systems in the undergraduate curriculum. Numerous Do-It-Yourself (DIY) systems and smartphone-based fluorescence spectrometers have been developed over the last few decades. These systems can be specific to one particular cell phone or require unique configurations that are relatively difficult to implement in classroom or laboratory settings due to a diverse pool of students' owned cell phones. This work presents the design and validation of a cell-phone-based fluorescence spectrometer (FluoroBox). The system presented herein can be attached to any cell phone and adopted in classroom, online, hybrid, and laboratory settings, thus creating a versatile and universal system for adoption. The 3D-printed unit only requires a student's smartphone camera, a blue laser, a cuvette, a diffraction grating, and batteries. FloroBox's performance is validated through the qualitative analysis of edible oils. This study demonstrates the assembly, acquisition, and data processing compared with a conventional benchtop fluorescence spectrometer. By employing easily exchangeable units such as slits, excitation sources, and other elements, the device can detect fluorescence emissions from various fluorophores. This unit provides students with hands-on experience in fluorescence spectroscopy across multiple learning environments. The compact design, ease of use, and integration with mobile technology underline its potential for widespread adoption, particularly in resource-limited settings.

关键词： Analytical Chemistry computer-based learning Distance learning/Self Instruction Hands-On learning/Manipulatives Inquiry-based/Discovery learning Calibration Problem Solving/Decision Making Dyes/Pigments Lasers Spectroscopy Fluorescence Spectroscopy

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Online Interactive Activity: Using a Web-based Multimedia Activity to Teach Balancing Chemical Equations

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JOURNAL OF CHEMICAL EDUCATION 2024年第10期101卷 4510-4516页

作者： Hammer, Matigan Avram, Erin M. G. Cleveland State Univ Dept Chem Cleveland OH 44024 USA

Balancing chemical equations involves the application of the law of conservation of mass, which states that matter cannot be created or destroyed. Particularly for nonscience majors, this task can be challenging because it requires an understanding of the symbolic, submicroscopic, and macroscopic representation of chemical reactions. An online, interactive activity was developed and implemented in two introductory chemistry courses to instruct students on the theory and methods behind balancing chemical equations while providing frequent feedback about the learning process. This activity involves 8 sections, 4 sections delivering new content and 4 sections assessing student learning. The impact of this activity on student learning outcomes was measured using a pre-post study design, and student feedback on the activity was also collected. Overall, this activity provided an interactive and engaging way for students in introductory chemistry courses to learn how to balance chemical equations.

关键词： High School/Introductory Chemistry First-Year Undergraduate/General General Chemistry computer-based learning Internet/Web-based learning Distance learning/Self Instruction Multimedia-based learning Balancing Chemical Equations

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Enhancement of efficiency of the training process with the use of digital technologies

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EDUCATION FOR CHEMICAL ENGINEERS 2023年第1期45卷 104-121页

作者： Barashkin, Roman Nurguatova, Aynagul Kalashnikov, Pavel Taktasheva, Dinara Tupysev, Anton Gubkin Russian State Univ Oil & Gas Natl Res Univ Dept Automat Technol Proc Leninsky Ave 65 Bldg 1 510 Moscow 119991 Russia Gubkin Russian State Univ Oil & Gas Natl Res Univ Dept Comp Aided Design Oil & Gas Ind Facil Leninsky Ave 65 Bldg 1 510 Moscow 119991 Russia Branch Russian State Univ Oil & Gas NRU Foreign Languages Dept Durmon Yuli St 34 Tashkent 100125 Uzbekistan Gubkin Russian State Univ Oil & Gas Natl Res Univ Dept Automated Control Syst Leninsky Ave 65 Bldg 1 510 Moscow 119991 Russia

The level of safety and efficiency of technological processes operation largely depends on the qualifications of operating personnel. In continuous processes of such industries as chemical, mining, processing, energy, etc., it is common practice to use computer simulators to master the skills of making the right decisions in emergency conditions or ability to choose an efficient mode of operation. With the aim of controlling the safety level of work, it is required to have an opportunity to evaluate the efficiency of methods and learning outcomes. There is no single approach to learning outcomes using simulator trainings at energy-providing enterprises with continuous and technological processes. The main task of such enterprises is to train students with a set of knowledge and skills that will ensure the required level of safety and operational efficiency. This research proposes the technique for training, which includes the sequence of theoretical and practical exercises, metrics for automatic recording of students' actions and criteria for assessing training efficiency. The authors have tested the proposed sequence of theoretical and practical exercises on the simulator on groups of engineering students. The results of the students' execution of practical tasks on the simulator have been recorded using the proposed metrics. based on the results the authors have proposed the criteria to assess students' understanding of causeand-effect relationships. The learning outcomes according to the technique and the proposed criteria have been verified with the help of blind test and the implementation of the final practical task on the simulator. The technique has been tested on different groups of students and it is obvious that due to the proposed metrics instructors are able to track the progress of learning. The research results can be applied at plants with continuous technological processes or in higher educational institutions. This practice-based approach to traini

关键词： Training simulators computer-based learning Human-computer interface Pedagogical issues Performance indicators Teaching strategies

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From Hydrogen to Beryllium: A Step-by-Step Spreadsheet-based Introduction to the Concepts of Exchange and Correlation

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JOURNAL OF CHEMICAL EDUCATION 2024年第10期101卷 4282-4289页

作者： Ivanov, Victor G. Slavchev, Bozhidar D. Sofia Univ St Kliment Ohridsky Fac Phys Sofia 1164 Bulgaria

We present a suite of three workbooks implementing different methods and levels of approximations of quantum chemistry for elements from hydrogen to beryllium: two variants of Hartree-Fock (HF) of increasing complexity and the local spin-density approximation (LSDA) of density functional theory (DFT). Hydrogen-like basis functions for the 1s and 2s orbitals have been chosen, with associated effective charges treated as adjustable parameters. Instead of solving self-consistent equations, the total energy is minimized directly with respect to the orbital effective charges with the aid of the Solver add-in of Excel or by means of the virial theorem. The workbooks provide interactive input of the spin occupations of 1s and 2s orbitals, thus allowing calculation of the total energy not only of the ground-state neutral atoms but also of the first excited singlet and triplet states of helium and helium-like atoms, of the hydrogen anion H- (hydride), and of the lithium and beryllium cations. The calculated total energies are compatible with those obtained by elaborated general-purpose quantum chemistry programs. The workbooks are suitable for upper-division undergraduates or postgraduate students with no previous programming experience. They are open for upgrade and could be used for different forms of computer-based learning in the frame of classroom activities or coursework assignments. The educational outcomes of using spreadsheets in the teaching environment have been quantified by means of Hake's normalized gain analysis.

关键词： Upper-Division Undergraduate Physical Chemistry computer-based learning Atomic Properties/Structure Quantum Chemistry

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ChatGPT Helped Me Build a Chemistry App, and Here's How You Can Make One Also

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JOURNAL OF CHEMICAL EDUCATION 2024年第2期101卷 653-660页

作者： Hasrod, Taskeen Nuapia, Yannick B. Tutu, Hlanganani Univ Witwatersrand Mol Sci Inst Sch Chem ZA-2050 Johannesburg South Africa Univ Limpopo Sch Healthcare Sci Pharm Dept ZA-0727 Polokwane South Africa

In order to improve the accessibility and user friendliness of an accurately pretrained stacking ensemble machine learning regressor used to predict sulfate levels (mg/L) in Acid Mine Drainage (AMD), a Graphical User Interface (GUI) was developed using Python by combining human input with ChatGPT and deployed in the Jupyter Notebook environment. This was achieved by combining human prompts with ChatGPT to create an error message feedback loop to generate the working code for the GUI. This allowed for the model to be used by those with no/low programming experience and limited machine learning knowledge, which further contributed to expanding the accessibility and usefulness of the developed model. ChatGPT also proved to be helpful in learning how to use Anaconda Navigator as well as the Jupyter Notebook environment for first time users. Therefore, this study serves as a template and inspiration to undergraduate and postgraduate students in the chemical sciences to develop GUIs related to their specific field of work without having to worry about the hardcore programming skills that are not usually taught in chemistry curricula. Lesson plans pertaining to using ChatGPT to develop apps for undergraduates (effect of varying concentration) and postgraduates (Infrared plotter) are provided as scaffolds to integrate ChatGPT into chemistry curricula.

关键词： Upper-Division Undergraduate GraduateEducation Interdisciplinary computer-based learning Water Chemistry ChatGPT

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The Digital Task Navigator as a Scaffold for Supporting Higher Education Students while Solving Tasks in Organic Chemistry

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JOURNAL OF CHEMICAL EDUCATION 2023年第10期100卷 3818-3824页

作者： Keller, David Hermanns, Jolanda Univ Potsdam Zent Lehrerbildung & Bildungsforschung D-14476 Potsdam Germany Univ Potsdam Inst Chem D-14476 Potsdam Germany

Scaffolds can be seen as a suitable tool to support students' learning chemistry. Digital task navigators, written scaffolds that support students in solving tasks in organic chemistry, were developed, used, and evaluated for this study. A paper task navigator was further developed into a digital task navigator, which included links to explanations of special terms that were unknown to the students. The students could use the links to find these explanations if they needed them. Four newly designed digital task navigators were evaluated using questionnaires. The students rated this newly developed digital scaffold quite highly. Students who used the links to the explanations felt that these were also helpful. The results of the students' ratings can be used to design additional digital task navigators for other topics as well as to develop this scaffold further.

关键词： first-year undergraduate/general organic chemistry problem solving/decision making distance learning/self-instruction computer-based learning

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***: An Interactive Website with Exercises in Solving Structures from NMR Spectra

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JOURNAL OF CHEMICAL EDUCATION 2023年第2期100卷 962-968页

作者： Socha, Ondrej Osifova, Zuzana Dracinsky, Martin Inst Organ Chem & Biochem AS CR Prague 16000 Czech Republic Charles Univ Prague Fac Math & Phys Prague 12000 Czech Republic Charles Univ Prague Fac Sci Dept Organ Chem Prague 12800 Czech Republic

Nuclear magnetic resonance (NMR) spectroscopy is a very powerful analytical method that has found many applications in physics, chemistry, biology, and medicine. It is an indispensable tool particularly for synthetic chemists because it can be used for a rapid elucidation of the structures of organic compounds. For this reason, NMR spectral interpretation is a part of the core knowledge of all chemistry students, taught to them from the first years of their undergraduate studies. However, NMR spectral interpretation skills can only be learned by experience. We present a new educational website that includes more than 160 NMR spectral assignments measured for real samples. Each assignment contains NMR spectra of an unknown compound, with the task for the students being to determine its structure. Basic assignments contain only one-dimensional H-1 and C-13 NMR spectra;advanced assignments also offer two-dimensional correlation spectra. The web application is enriched with an interactive chemical structure drawing tool, which gives the users immediate feedback about their proposed structures. The presented assignments are graded according to difficulty to keep both beginners and advanced students motivated. The web page will be continuously updated with new spectral problems.

关键词： Second-Year Undergraduate Organic Chemistry computer-based learning Distance learning/Self Instruction NMR Spectroscopy

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Design and Implementation of an Accessible and Open-Sourced In Silico Drug Screening Activity for Cancer Drug Discovery

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JOURNAL OF CHEMICAL EDUCATION 2023年第10期100卷 4125-4130页

作者： Fikes, Audrey G. Srougi, Melissa C. North Carolina State Univ Chem Life Program Raleigh NC 27695 USA North Carolina State Univ Dept Chem Raleigh NC 27695 USA North Carolina State Univ Biotechnol Program Raleigh NC 27695 USA North Carolina State Univ Dept Mol Biomed Sci Raleigh NC 27695 USA

The application of chemistry concepts in biological settings plays an important role in the interdisciplinary field of drug discovery and development. This is true for molecular docking, where an understanding of intermolecular forces and noncovalent interactions is useful for rational drug design and development. Here we report the design and use of a molecular docking activity for cancer drug discovery for users that requires minimal coding knowledge. Although used in a drug discovery context, this activity can be incorporated into a range of undergraduate/graduate chemistry and biochemistry courses either as a stand-alone activity or integrated into existing curricula. The activity uses AutoDock Vina, AutoDockTools, Strawberry Perl, and PyMOL, all of which are free, open-source software. The activity is used to carry out molecular docking of multiple ligands at once and predict the binding energy of hits identified from a high-throughput drug repurposing screen against a target enzyme overexpressed in human tumors. Students analyze their docking results to determine drugs that should go on to further in vitro testing based on the predicted noncovalent ligand-protein interactions. This activity serves as an introduction to molecular docking and as a review of intermolecular forces, highlighting their importance in biological fields.

关键词： Graduate Education/Research Upper-Division Undergraduate Interdisciplinary/Multidisciplinary Biochemistry Chemoinformatics computer-based learning Internet/Web-based learning Biotechnology Drugs/Pharmaceuticals Molecular Modeling

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Chemometrics for Quantitative Determination of Terpenes Using Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy: A Pedagogical Laboratory Exercise for Undergraduate Instrumental Analysis Students

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JOURNAL OF CHEMICAL EDUCATION 2023年第8期100卷 3050-3060页

作者： Dumancas, Gerard G. G. Carreto, Noemi Generalao, Oliver Ke, Guoyi Bello, Ghalib Lubguban, Arnold Malaluan, Roberto Univ Scranton Loyola Sci Ctr Dept Chem Scranton PA 18510 USA Univ San Agustin Ctr Informat Iloilo 5000 Philippines Louisiana State Univ Alexandria Dept Math & Phys Sci Alexandria LA 71302 USA Icahn Sch Med Mt Sinai Dept Environm Med & Publ Hlth New York NY 10029 USA Mindanao State Univ Iligan Inst Technol Ctr Sustainable Polymers Iligan 9200 Philippines Mindanao State Univ Iligan Inst Technol Dept Chem Engn & Technol IliganCity 9200 Philippines

Chemometric techniques such as partialleast-squares (PLS) regressionhave been applied with huge success to a wide array of chemical problemsincluding multicomponent analysis of analytes in complex *** this, there are few examples of laboratory pedagogical exercisesthat involve students in the acquisition of chemical data from infraredspectroscopic-based instrumentation, followed by quantitative chemometricanalysis using PLS. In this article, we present a computational activitythat introduces undergraduate students in an instrumental analysislaboratory setting to data acquisition using attenuated total reflectance-Fouriertransform infrared (ATR-FTIR) spectroscopy followed by data analysisusing PLS. The first part of the activity involved students creatingmixture designs of binary terpene components consisting of p-cymene and limonene. These mixtures were then analyzedusing an ATR-FTIR spectrometer, where students became familiarizedwith the instrument and were shown how to characterize and differentiatethe aforementioned terpenes using their generated FTIR spectra. Thesecond part of the activity involved preprocessing the acquired FTIRspectral data from the first part followed by the simultaneous quantitativedetermination of the prepared terpenes using PLS. On the basis ofstudent surveys, it can be concluded that this convenient and inexpensiveactivity was ultimately successful in introducing students to theuse of chemometrics for quantitative analysis of terpenes using anATR-FTIR. This easy-to-do two-week activity can be used as a standalonefor instrumental analysis laboratory classes and can even be integratedin advanced courses in applied spectroscopy and chemometrics.

关键词： upper-division undergraduate analytical chemistry computer-based learning chemometrics IR spectroscopy spectroscopy

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A Computational Experiment Introducing Undergraduates to Geometry Optimizations, Vibrational Frequencies, and Potential Energy Surfaces

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JOURNAL OF CHEMICAL EDUCATION 2023年第2期100卷 921-927页

作者： Hanson, Matthew D. Miller, Daniel P. Kondeti, Cholavardhan Brown, Adam Zurek, Eva Simpson, Scott Hofstra Univ Dept Chem Hempstead NY 11549 USA St Bonaventure Univ Dept Chem St Bonaventure NY 14778 USA St Bonaventure Univ Dept Educ St Bonaventure NY 14778 USA SUNY Buffalo Dept Chem Buffalo NY 14260 USA

In this article, we describe a fully computational laboratory exercise that results in an increase of students' understanding of what quantum chemical geometry optimization calculations are doing to find minimum energy structures. This laboratory exercise was conducted several times over multiple years at a small private undergraduate institution, St. Bonaventure University. Through this experiment, physical chemistry undergraduate students are exposed to chemical problems for which computations provide a necessary supplement to chemical intuition, thus cementing the importance of computational work in contemporary chemistry. Students apply their understanding of geometry optimizations to problems of complex 3-D molecular structures that stretch their intuition, including the geometries and isomers of closo-carboranes and of the hexamer of the cocatalyst methylaluminoxane. Students are also exposed to vibrational frequency calculations as a diagnostic tool for determining whether structures represent energetic minima or transition states, and they are exposed to the vibrational zero-point energy correction.

关键词： Upper-Division Undergraduate Physical Chemistry computer-based learning Computational Chemistry Constitutional Isomers Molecular Modeling Quantum Chemistry

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