Unit 1
Fundamentals of Scientific Research and Experimentation (3 hours)
Nature and objectives of scientific research. Types of research – basic, applied, experimental, qualitative and quantitative. Scientific method – formulation of research problem and hypothesis. Literature survey – sources of scientific information (journals, books, patents, databases). Research design – planning of experiments – selection of variables – controls and sampling. Experimentation – observation – data collection – nature and types of data – typical examples. Interpretation and deduction – reproducibility and replication. Accuracy and precision – errors and uncertainty. Documentation and record keeping of experimental work. Laboratory safety, good laboratory practices and research ethics. Plagiarism – definition, types and prevention.
Unit 2
Data Analysis, Scientific Communication and Research Ethics (4 hours)
Classification and representation of data – tables, graphs and figures. Statistical analysis of data – mean, standard deviation, error analysis – correlation and regression – t-test and ANOVA (introductory). Interpretation and validation of results – reliability and reproducibility. Scientific writing – structure of research paper, thesis and dissertation. Citation styles and reference management. Preparation of oral and poster presentations. Intellectual Property Rights – patents, copyrights and trademarks – patent search (overview). Research funding agencies and proposal writing (brief). Publication ethics – peer review process – predatory journals.
Unit 3
Cheminformatics and Digital Tools (8 hours)
Fundamentals and scope of cheminformatics, chemical data representation, storage, retrieval and management, and applications in drug discovery, materials and environmental chemistry. Chemical file formats and standards (MOL, SDF, CML, PDB, CIF), line notations and identifiers including SYBYL Line Notation, SMILES, InChI and InChIKey.
Chemical structure drawing and data handling using ChemDraw, MarvinSketch, GaussView. Molecular visualization tools – PyMOL, Jmol, VMD and Avogadro. Introduction to chemical databases including PubChem, ChemSpider, DrugBank, Protein Data Bank, SciFinder-n and Reaxys for structure, property and reaction searching.
Chemistry specific Data Analysis Software: Spectroscopy and spectral analysis- MestReNova, TopSpin, Spectrus (ACD/Labs). Crystallography/X-ray analysis: HighScore Plus, PDF, FullProf, GSAS-II. Microscopy (SEM/TEM): ZEISS ZEN, Oxford Aztec, Gatan DigitalMicrograph, ImageJ/Fiji.
