Skip to main content
Chemistry LibreTexts

3: Data Representation on Computer for Chemists

  • Page ID
    95656
  • \( \newcommand{\vecs}[1]{\overset { \scriptstyle \rightharpoonup} {\mathbf{#1}} } \) \( \newcommand{\vecd}[1]{\overset{-\!-\!\rightharpoonup}{\vphantom{a}\smash {#1}}} \)\(\newcommand{\id}{\mathrm{id}}\) \( \newcommand{\Span}{\mathrm{span}}\) \( \newcommand{\kernel}{\mathrm{null}\,}\) \( \newcommand{\range}{\mathrm{range}\,}\) \( \newcommand{\RealPart}{\mathrm{Re}}\) \( \newcommand{\ImaginaryPart}{\mathrm{Im}}\) \( \newcommand{\Argument}{\mathrm{Arg}}\) \( \newcommand{\norm}[1]{\| #1 \|}\) \( \newcommand{\inner}[2]{\langle #1, #2 \rangle}\) \( \newcommand{\Span}{\mathrm{span}}\) \(\newcommand{\id}{\mathrm{id}}\) \( \newcommand{\Span}{\mathrm{span}}\) \( \newcommand{\kernel}{\mathrm{null}\,}\) \( \newcommand{\range}{\mathrm{range}\,}\) \( \newcommand{\RealPart}{\mathrm{Re}}\) \( \newcommand{\ImaginaryPart}{\mathrm{Im}}\) \( \newcommand{\Argument}{\mathrm{Arg}}\) \( \newcommand{\norm}[1]{\| #1 \|}\) \( \newcommand{\inner}[2]{\langle #1, #2 \rangle}\) \( \newcommand{\Span}{\mathrm{span}}\)\(\newcommand{\AA}{\unicode[.8,0]{x212B}}\)

    imageedit_3_8831637006.png

    CHEM3351: Cheminformatics

    Spring 2018: Bucholtz

    LibreText

    imageedit_1_6622691582.png

    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


    3: Data Representation on Computer for Chemists is shared under a CC BY-NC-SA 4.0 license and was authored, remixed, and/or curated by LibreTexts.

    • Was this article helpful?