15 th Iranian Workshop on Chemometrics Identifying and

15 th Iranian Workshop on Chemometrics Identifying and Understanding Problems and Opportunities in the Education of Data Analysis for Chemistry in Iran A. Naseri Faculty of Chemistry, University of Tabriz, IRAN

Data Analysis: Data analysis is a process of inspecting, cleansing, transforming, and modeling data with the goal of discovering useful information, suggesting conclusions, and supporting decision-making. The process by which sense and meaning are made of the data gathered in qualitative research, and by which the emergent knowledge is applied to clients' problems. This data often takes the form of records of group discussions and interviews, but is not limited to this. In statistical applications data analysis can be divided into descriptive statistics, exploratory data analysis (EDA), and confirmatory data analysis (CDA). EDA focuses on discovering new features in the data and CDA on confirming or falsifying existing hypotheses. https: //en. wikipedia. org/wiki/Data_analysis

Chemometrics: The art and science of extracting useful information from chemical data. Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analyzing chemical data. As a discipline, chemometrics has successfully grown and is now a very useful tool in several branches of chemistry. The amount of data produced by modern analytical instrumentations is often so overwhelming that some kind of statistical treatments, such as chemometrics approaches, is necessary in order to obtain relevant information in an understandable form. The main emphasis in chemometrics is on statistical–mathematical methods.

History of Chemometrics in Iran: The first publications in the field of Chemometrics by the Iranian researchers come back to nearly 24 years ago. • Mahmoudian M. Quantitative structure-activity relationships (QSARs) of pyrimidine nucleosides as HIV-1 antiviral agents. Pharm. Res. 1991; 8: 43– 46. • Jalali-Heravi M, Garkani-Nejad Z. Prediction of gas chromatographic retention indices of some benzene derivatives. J. Chromatogr. 1993; 648: 389– 393. A. Naseri and M. Bahram, J. Chemometrics, 2013

Development of Chemometrics in Iran Biennial seminars of Chemometrics 1 st Arak University, Editor : Dr Gh. Azimi (2006) 2 nd Urmia University Editor : Dr. M. Bahram (2009) 3 rd University of Tabriz Edittors : Dr. K. Asadpour & Dr A. Naseri (2011) 4 rd Shiraz University Edittor : Dr. B. Hemmateenejad (2013) 5 th University of Tehran Edittor Dr. J. Ghasemi (2015) 6 th University of Mazandaran Edittor Dr. M. Fatemi (2017)

2 Development of Chemometrics in Iran Growth of Chemometrics in Iran a) First generation of Iranian Chemometricians (25 years ago) b) Establishing of many Chemometrics research group in our Country c) Presentation of Chemometrics course for MSc and Ph. D students d) Publishing so many papers in high level Journals (e. g. Anal. Chem. ) e) Iranian Chemometrics Committee under Iranian Chemical Society, (2000) f) Holding 15 annual Workshop at only one University g) Contribution with many famous chemometricians in the world

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http: //computerchem. blogfa. com/

http: //dataanalysischem. persianblog. ir/

Simulation is the imitation of the operation of a real-world process or system over time. The act of simulating something first requires that a model be developed; this model represents the key characteristics, behaviors and functions of the selected physical or abstract system or process.

Isocratic Elution

Simulating oscillating chemical reactions using Microsoft Excel Macros Tutorial review: Simulating oscillating chemical reactions using Microsoft Excel Macros Abdolhossein Naseri*, Hossein Khalilzadeh and Saheleh Sheykhizadeh Analytical and Bioanalytical Chemistry Research, Accepted to publish 26

Oscillating reactions are one of the most interesting topics in chemistry and analytical chemistry. Fluctuations in concentrations of one the chemical reaction species (usually a reaction intermediate) create an oscillating chemical reaction. • In oscillating systems, the reaction is far from thermodynamic equilibrium. • In these systems at least one autocatalytic step is required. Developing an instinctive feeling for how oscillating reactions work will be invaluable to future generations of chemists. 27

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Using kinetic theory, the concentration-time equations of the species in a reaction mechanism can be defined by a system of ordinary differential equations (ODEs). 29

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Mechanism of oscillating reaction Lotka–Volterra model 31

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One of the spreadsheet applications developed by Microsoft is Microsoft Excel. It has a grid of cells arranged in letter-named columns and numbered rows for organizing data manipulations. It allows sectioning of data to view its dependencies on various factors from different perspectives. Microsoft Excel has a programming ability, Visual Basic for Applications (VBA). This ability allows the user to employ a wide variety of numerical methods, e. g. , solving differential equations of mathematical physics. The Macro Recorder is a common and easy way to generate VBA code. It records actions of the user and generates VBA code in the form of a macro. Running the macro lets users to repeat those actions automatically. 33

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. ﻣﻨﺘﻈﺮ ﺣﻀﻮﺭ ﺷﻤﺎ ﻫﺴﺘیﻢ ISAC 24, Azarbaijan Shahid Madani University ISAC 25 , University of Tabriz 37