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Chemistry LibreTexts

3: Data Representation on Computer for Chemists

  • Page ID
    95656
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    CHEM3351: Cheminformatics

    Spring 2018: Bucholtz

    LibreText

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    Learning Objectives

    • Understand how computers represent letters, numbers, and symbols
    • Be able to identify different information types
    • Appreciate the difference between binary and text file types
    • Be able to identify different computer languages used on computers to develop applications and construct webpages
    • Understand what a relational database is and the difference between an SQL and noSQL database
    • Appreciate data websites and the concepts behind how an application programming interface (API) can be developed to access such sites
    • Representing & Managing Digital Spectra
      • Understand the formats for representing spectral data
        • JCAMP-DX, AnIML, ANDI, NetCDF, CSV, Tab delimited (XY format)
      • Where to obtain reliable spectral information
        • AIST Spectral Database for Organic Compounds (SDBS)
        • NIST Chemistry WebBook
        • ChemSpider
      • Simulated spectra
      • Spectral software