By the end of this module students will:
- 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
- Simulated spectra
- Spectral software
Module 7: Representing & Managing Digital Spectra (Stuart Chalk)
Since the early 1970’s microcomputers (as they were called at the time) have been a huge part of the development of scientific instrumentation. As computer control of instrumentation became more prevalent, there was a need to also interface the detectors of instruments to the computer so that data (analog or digital) could be captured as it was generated, rather than output it on oscilloscope screens or chart recorders (see https://en.wikipedia.org/wiki/Chart_recorder).
In the early years of the digital capture of spectral data the main limitation was storage capacity. As a result there was a practical limit on the time resolution (points per minute) and signal resolution (how many bits an analog signal was digitized as – see https://en.wikipedia.org/wiki/Analog-to-digital_converter). It wasn’t until the early 1980’s and the advent of the 5 1/4“ floppy disk which initially stored an amazing ~100 kB (0.1 MB) of data, that scientists were easily able to collect and save digital spectra.
Today, instruments generate a vast amount of data and file sizes can be up to several GB each for certain techniques (e.g. GC-MS). This module describes some of the common file formats for spectral data, websites where you can obtain reliable spectral data, and software for viewing/simulating spectra.