Overview

Most instruments output data in a format which is able to be easily imported into specialist software for reprocessing the data. These formats differ from the raw data or proprietary formats in that the data provides information to software which describes the data in a widely recognised format which can be used by many different software packages. Through reprocessing data, it may be possible to obtain more information than would be available from the automatically generated PDF outputs, and allows the data to be presented to other chemists in a manner that makes the data easy to follow. More information on the presenting of data can be found in the sections of the site linked below.

The reprocessable formats used for the various analytical techniques are quite varied, as these techniques have very different data requirements. Some of the commonly encountered reprocessible data formats are listed further down this page, and the individual instrument pages detail the formats output by the particular instrument models in Teaching Labs.

Using the data

Software packages are required to import and interact with this data. By the nature of these formats being interoperable, many different programs may be used to reprocess the data. In Teaching Labs, the main reprocessing application used is ACD/Spectrus, which handles a wide range of formats, including spectroscopy, chromatography and mass spectrometry data.

These formats are complimentary to raw data text formats. These formats generally require specialist software or more complex libraries to import the data, for example into Python. Whilst there may be libraries to enable their use with Python (or other programming language), in general using the raw data formats will be easier with Python.

Common formats

JCAMP-DX

JCAMP-DX files were developed by the Joint Committee on Atomic and Molecular Physical Data and are now maintained by the International Union of

Pure and Applied Chemistry (IUPAC). This is a text based format which is used for spectroscopic data, including IR, UV-vis, Fluorescence, NMR and a number of other techniques. More details on this format can be found on the IUPAC website.

Net-CDF

NetCDF, the Network Common Data Form, is a binary file format originally developed for the University Corporation for Atmospheric Research (UCAR), building on work on the Common Data Format developed by NASA. The format is commonly encountered for chromatographic data, particularly GC and HPLC. More details on the format can be found on the UCAR website.

Crystallographic Information File (CIF)

Crystallographic Information File (CIF) is the standard format used for crystallographic structures. These are an ASCII text format managed by the International Union of Crystallography (IUCr). More information on the format can be found on the IUCr website.