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
- Understand the formats for representing spectral data