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Development and Evaluation of the H NMR MoleculAR Application

JOURNAL OF CHEMICAL EDUCATION 2021年第2期98卷 478-488页

作者： Wright, Lyniesha Oliver-Hoyo, Maria North Carolina State Univ Dept Chem Raleigh NC 27695 USA

An augmented reality (AR) application and an activity worksheet have been developed to support students in visualizing the concepts involved when solving H-1 NMR problems. This instructional resource was designed to encourage conceptual problem-solving and prevent memorization by eliminating the use of chemical shift tables. It uses the compare-predict-observe-explain (CPOE) cycle and contrasting cases to guide students to abstract principles about how proton equivalency, nuclear spin, electronegativity, and anisotropy impact the number, intensity, splitting, and shift of signals on a spectrum. The AR resource aids students in visualizing 3D structures, molecular orbitals, and electrostatic potential maps. Results from the user experience questionnaire revealed that students had a positive user experience and ranked the novelty of the application as its best feature. We also provide evidence using the Behavioral Observation of Students in Schools protocol that merits the use of this instructional resource in the laboratory setting on the basis of the minimal need for instructor's assistance that was observed. This paper describes how the application H NMR MoleculAR, now freely available in Android and iOS stores, was incorporated as an in-lab app for the H-1 NMR laboratory at our institution. It has also been administered remotely and has been proven to be a useful complement to organic chemistry instruction.

关键词： Second-Year Undergraduate Organic Chemistry Computer-Based Learning Hands-On Learning/Manipulatives Molecular Modeling laboratory computing/interfacing NMR Spectroscopy

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Inhibition of Lipase by Orlistat: Kinetics Combined with In Silico Approaches to Visualize Interactions

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JOURNAL OF CHEMICAL EDUCATION 2021年第5期98卷 1762-1767页

作者： Fernanda Candela, Maria Arenas, Nelson E. Caicedo, Obradith Malagon, Andres Univ Antonio Narino Dept Quim Bogota 110231 Colombia Univ Santo Tomas Dept Ciencias Basicas Bogota 110311 Colombia

The inhibition of porcine pancreatic lipase by the drug orlistat was studied through a series of activities that combine experimental and computational procedures. The enzymatic activity of the lipase was determined by measuring enzyme kinetics and calculating parameters such as K-m and V-max from experimental data. Assays of lipase inhibition by orlistat were used to construct Linewaver-Burk and Dixon plots. Docking calculations are highly recommended to visualize the enzyme-ligand interactions and as an approach to decipher the inhibitor mechanism of action. Furthermore, sequence analysis was included to compare enzyme structures across different organisms, specifically between human and pig as closely related study models, and complement the docking simulations. The educational project proposed here for biochemistry or pharmacy students can enhance the understanding of concepts regarding enzyme kinetics, binding sites, and enzyme-ligand interactions through visualizations.

关键词： Biochemistry Enzymes Molecular Modeling Upper-Division Undergraduate laboratory computing/interfacing

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Using a Modular Approach to Introduce Python Coding to Support Existing Course Learning Outcomes in a Lower Division Analytical Chemistry Course

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JOURNAL OF CHEMICAL EDUCATION 2021年第10期98卷 3245-3250页

作者： De Haan, David O. Schafer, Julia A. Gillette, Eleanor, I Univ San Diego Dept Chem & Biochem San Diego CA 92110 USA

There is an increasing need for research chemists and biochemists to have a basic familiarity with computer programming. Adding programming content to already crowded STEM undergraduate curricula, however, can be challenging. When programming content is introduced within the chemistry curriculum, it is most often incorporated into upper division courses, but students could benefit from earlier exposure. Here, we describe incorporating Python programming, using Jupyter notebooks, into a lower division analytical chemistry course in support of the existing learning outcomes of the course. By linking lab experiments with specific course learning outcomes, quantitative topics, and computer programming concepts, we have created a series of analytical chemistry lab modules that introduce students to Python coding without losing any of the traditional content of the course. Additionally, we show that this curriculum can be successfully implemented by faculty with limited coding experience. Assessment indicates that the Python-enhanced course makes students more positive about the applicability of quantitative skills in many areas, and increases their self-perception of their level of preparation for future careers.

关键词： Analytical Chemistry laboratory Instruction Curriculum Computer-Based Learning laboratory computing/interfacing

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Augmented Titration Setup for Future Teaching Laboratories

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JOURNAL OF CHEMICAL EDUCATION 2021年第3期98卷 876-881页

作者： Yang, Fan Lai, Veronica Legard, Kea Kozdras, Stephanie Prieto, Paloma L. Grunert, Shad Hein, Jason E. Univ British Columbia Vancouver BC V6T 1Z1 Canada McMaster Univ Hamilton ON L8S 4L7 Canada

Teaching laboratories are designed to educate students on basic theories and techniques through guided laboratory experiments. As advances in automation revolutionize research chemistry laboratories, teaching tools can advance to reflect these changes. In this study, we integrated several programmable instruments, including automated pumps for liquid transfer, into an augmented titration setup that can be operated remotely. Our setup empowers students to learn the conceptual, technical, and practical aspects of titration by leveraging laboratory automation tools. Our system uses Siri as a speech recognition tool and the Python programming language to develop action routines for titration uses. The application of Siri provides a smooth user-to-instrument experience, and the use of Python allows coders to effectively develop and maintain the workflow. Three chemistry professors were invited to participate in usability tests of the system using a mobile device. Their positive feedback highlights the promise of our system as a valuable addition to undergraduate chemistry teaching laboratories. This titration setup addresses accessibility challenges and distance learning requirements for chemical education. Further, our tool introduces students to the type of automated experimentation that is emerging as the modern standard in chemistry research laboratories.

关键词： First-Year Undergraduate/General laboratory Equipment/Apparatus Analytical Chemistry Distance Learning/Self Instruction laboratory computing/interfacing Acids/Bases

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Conversation among Physical Chemists: Strategies and Resources for Remote Teaching and Learning Catalyzed by a Global Pandemic

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JOURNAL OF CHEMICAL EDUCATION 2021年第7期98卷 2228-2235页

作者： Giordano, Andrea N. Gardner, David Kennerly, William W. Bruce, Chrystal D. USAF Acad Colorado Springs CO 80840 USA Lander Univ Greenwood SC 29649 USA Skidmore Coll Saratoga Springs NY 12866 USA John Carroll Univ University Hts OH 44118 USA

In the midst of a global pandemic in spring 2020, physical chemistry faculty gathered to share strategies and resources for teaching remotely. During this conversation, instructors created a shared document compiling the challenges they faced in spring 2020 and ways to improve teaching and learning in the physical chemistry classroom and laboratory when institutions reopened in the fall. We present a content analysis of the shared document that provides a snapshot of physical chemists' thoughts at that moment in June 2020. The themes that emerged from our analysis are assessment, choice of learning objectives, course management, opportunities, resources, student motivation, and wellbeing. We have summarized the numerous strategies, resources, and implementation ideas that were shared by participants, many of which we believe will remain in use when traditional in-person instruction resumes. Finally, the conversation connected physical chemists, strengthening our community. Continued community engagement has occurred through further synchronous conversations, asynchronous conversations on our Slack workspace, and the creation of the repository PChem Inspired Pedagogical Electronic Resource (PIPER).

关键词： Upper-Division Undergraduate Physical Chemistry Internet/Web-Based Learning Computer-Based Learning Curriculum laboratory computing/interfacing

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Development of a Web-Based laboratory Class to Reduce the Challenges in Teaching Fragment-Based Drug Design

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JOURNAL OF CHEMICAL EDUCATION 2020年第2期97卷 427-436页

作者： Shi, Xing-Xing Li, Jing-Yi Chen, Qiong Zhu, Xiao-Lei Hao, Ge-Fei Yang, Guang-Fu Cent China Normal Univ Wuhan Peoples R China Guizhou Univ Guiyang Peoples R China Collaborat Innovat Ctr Chem Sci & Engn Tianjin Peoples R China

Fragment-based drug design (FBDD) is a promising methodology to find quality drug leads. It is important in the curriculum of a drug design course due to its impact on drug discovery. However, teaching FBDD and its use by students remain challenging in most cases. A web-based laboratory class to teach FBDD in the form of our copyrighted workshops is described. The students' feedback and a quantitative evaluation of the results show that the web-based laboratory class is popular with students and facilitates students' learning of FBDD for design of possible drug-like molecules.

关键词： Graduate Education/Research Chemoinformatics Internet/Web-Based Learning Medicinal Chemistry laboratory computing/interfacing

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Computer Vision in Chemistry: Automatic Titration

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JOURNAL OF CHEMICAL EDUCATION 2021年第12期98卷 4067-4073页

作者： Kosenkov, Yana Kosenkov, Dmitri Monmouth Univ Dept Chem & Phys West Long Branch NJ 07764 USA

A novel technology that employs computer vision (CV) to carry out an automatic titration experiment is presented. The experiment is designed to facilitate understanding of the basics of the CV technology and its application in chemistry among undergraduate students. The standard chemical procedure of titration has been chosen, since it is well-known to students who completed general chemistry or similar foundation chemistry courses. A significant advantage of CV-based automation is the use of open-source software and readily available electronic devices, as no expensive specialized equipment or proprietary software is required. The experiment can be performed remotely, either live online or with prerecorded videos. The reported technology is accessible to virtually any educational institution as well as to individuals. The proposed technology provides affordable and safe means for remote execution of titration experiments for students with disabilities. Therefore, the proposed experiment is suitable for traditional laboratory instruction as well as remote synchronous or asynchronous course delivery which gained practical importance during the COVID-19 pandemic. Finally, the proposed CV-based automation opens a new realm of opportunities for rethinking traditional chemistry procedures where computer vision is used to improve performance of standard laboratory instruments and techniques.

关键词： First-Year Undergraduate/General Upper -Division Undergraduate Analytical Chemistry Physical Chemistry laboratory Instruction Internet/Web-Based Learning laboratory Equipment/Apparatus laboratory computing/interfacing Titration/Volumetric Analysis

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Team-Based Learning for Scientific computing and Automated Experimentation: Visualization of Colored Reactions

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JOURNAL OF CHEMICAL EDUCATION 2020年第3期97卷 689-694页

作者： Vargas, Santiago Zamirpour, Siavash Menon, Shreya Rothman, Arielle Hase, Florian Tamayo-Mendoza, Teresa Romero, Jonathan Sim, Sukin Menke, Tim Aspuru-Guzik, Alan Harvard Univ Dept Chem & Chem Biol Cambridge MA 02138 USA Harvard Univ Dept Phys Cambridge MA 02138 USA MIT Res Lab Elect 77 Massachusetts Ave Cambridge MA 02139 USA MIT Dept Phys Cambridge MA 02139 USA Univ Toronto Dept Chem Toronto ON M5S 3H6 Canada Univ Toronto Dept Comp Sci Toronto ON M5S 3H6 Canada Zapata Comp Inc Cambridge MA 02139 USA Canadian Inst Adv Res CIFAR Toronto ON M5G 1M1 Canada Harvard Univ Harvard Coll Cambridge MA 02138 USA

The increasing integration of software and automation in modern chemical laboratories prompts special emphasis on two important skills in the chemistry classroom. First, students need to learn the technical skills involved in modern scientific computing and automation. Second, applying these techniques in practice requires effective collaboration in teams. This work aims at developing a teaching module to help students gain both skills. In particular, we describe a modular and collaborative approach for introducing undergraduate students to scientific computing in the context of automated and autonomous chemical laboratories. Using online collaboration tools, students work in parallel teams to develop central components of an automated computer vision system that monitors color changes in ongoing chemical reactions. These components include three different aspects: image capture, communication, and data visualization. The image capture team collects and stores the images of the chemical reaction, the communication team processes the images, and the visualization team develops the tools for analyzing the processed image data. Using this educational framework, students built an open-source Python tool called AutoVis that enables the automated tracking of color and intensity changes in a liquid. The software is tested by simulating chemical reactions with dilute solutions of food coloring in water. It is shown that the system reliably tracks color and intensity, providing feedback to the experimentalist and enabling further computational analysis. Over the course of the project, students gain proficiency in scientific computing using Python and collaborate on software development using GitHub. In this way, they learn the role of software in chemical laboratories of the future.

关键词： First-Year Undergraduate/General Interdisciplinary/Multidisciplinary Collaborative/Cooperative Learning Computer-Based Learning Hands-On Learning/Manipulatives Problem Solving/Decision Making laboratory computing/interfacing laboratory Equipment/Apparatus Qualitative Analysis Reactions

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CASE (Computer-Assisted Structure Elucidation) Study for an Undergraduate Organic Chemistry Class

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JOURNAL OF CHEMICAL EDUCATION 2020年第3期97卷 855-860页

作者： Soong, Ronald Pautler, Brent G. Moser, Arvin Jenne, Amy Lysak, Daniel H. Adamo, Antonio Simpson, Andre J. Univ Toronto Scarborough Toronto ON M1C 1A4 Canada Adv Chem Dev Inc ACD Labs Toronto ON M5C 1B5 Canada

Structure determination via NMR spectroscopy is a fundamental topic taught in many advanced level chemistry courses. Despite its importance as an analytical instrument, many students find the principle behind NMR-facilitated structure determination difficult to embrace. To this end, an artificial intelligence (AI) software package, namely, ACD/Structure Elucidator, is used to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class. For the purpose of this technology report, a set of standard multidimensional NMR spectra of quinidine will be used as an example, illustrating to students the potential of computer-assisted structure elucidation (CASE) as a tool for better understanding NMR spectra.

关键词： Upper-Division Undergraduate Organic Chemistry NMR Spectroscopy laboratory computing/interfacing Computer-Based Learning Problem Solving/Decision Making

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Review to Analyze and Compare Virtual Chemistry Laboratories for Their Use in Education

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JOURNAL OF CHEMICAL EDUCATION 2020年第10期97卷 3563-3574页

作者： Ali, Numan Ullah, Sehat Univ Malakand Dept Comp Sci & IT Chakdara 18800 Pakistan Univ Agr ICS IT Inst Comp Sci & IT Peshawar 25000 Pakistan

Different virtual chemistry laboratories (VCLs) have been developed with which students can perform and practice their practical and experimental work, thus increasing their learning before performing the same work in a real chemistry laboratory. In this paper, we present an analysis of the existing virtual chemistry laboratories by identifying their strengths and shortcomings and formulate guidelines for the development of future VCLs with more generalized, realistic, and flexible features.

关键词： High School/Introductory Chemistry Computer-Based Learning Distance Learning/Self Instruction Hands-On Learning/Manipulatives Internet/Web-Based Learning laboratory computing/interfacing Multimedia-Based Learning Inquiry-Based/Discovery Learning laboratory Instruction

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