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Peak Spectroscopy Software, by Operant LLC
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Batch File Conversion Tool in Peak Spectroscopy Software

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The Peak Spectroscopy Software addresses the complex challenges of converting proprietary instrument data formats into universal, open formats. Its Batch File Conversion Tool is designed to process multiple files simultaneously, a limitation often encountered with instrument vendors' formats. The software accommodates multi-files, which include varying data types such as absorbance, interferogram, and transmittance, enhancing data manipulation capabilities. The Batch File Save feature enables flexible renaming of files post-conversion, facilitating organized data management. Furthermore, the Export to Multifile tool offers the capacity to compile multiple spectra into a single file, beneficial for users engaged in chemometrics applications by consolidating essential data into one file, thereby streamlining analysis processes. This suite of features makes Peak a robust solution for scientific and analytical data handling.

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File Format Conversion in Peak Spectroscopy Software

Most instrument companies save data from their instruments in undocumented propietary binary formats, with few if any options for exporting the data into universal, open formats. When such export is possible, it usually has to be done one file at a time because there is no provision for batch conversion of multiple files at the same time.

In addition, some instruments vendors file formats are multi-files. A multi-file is a single file containing more than one spectrum. Sometimes the individual spectra in a multi-file are the same data type, such as all the absorbance files collected in a day, and sometimes they contain different datatypes, such as the inteferogram, singlebeam and transmittance data for a single sample. These variations complicate the export of data. Fortunately, Peak® Spectroscopy Software can handle all these cases.

The formats that Peak® can write to are:

  • Thermo/Galactic (.spc) format. This is the format created and used by Galactic in its popular SpectraCalc, LabCalc and GRAMS programs. Despite its age (dating to about 1988) and limitations, it has become a defacto common file format in the industry and can be read by most infrared spectroscopy software. The format is well documented, and a Software Development Kit was available at https://ftirsearch.com/features/converters/spcfileformat.htm. Galactic released a free ActiveX component named gspciolib.dll for reading .spc files in your own programs. The dll was packaged with documentation and named 'SpcIO Library'. It seems these resources have disappeared from the internet after the Thermo acquisition of Galactic.
  • JCAMP-DX files (.dx, .jdx). This is the JCAMP Data eXchange format, which was created in the 1980s. Designed to be flexible and extensible, it is an ASCII format so it is human-readable. It includes some clever compression options because disk space was a scarce resource in the 1980s. Because the compression options make it unreadable, and limited disk storage space is no longer a problem, most JCAMP files that one encounters are uncompressed. This format is well documented, see Jcamp-dx.org, and is supported by many spectroscopy programs
  • ASCII. This is plain text including the format known as comma-separated-values (.csv). These are human readable tables of spectral values. The format is well-supported, and human-readable, but has many limitations. Most importantly, any supplemental 'header' information, such as memo fields, data types, audit trails, and so on, is not transmitted in this format.
  • Excel (.xls). This is the popular Microsoft Excel spreadsheet format. Excel is used by many scientists for data analysis. Peak® can write directly to this format.
  • Matlab (.mat). In the 1990's, Matlab became the default program for chemometrics development. Peak® can write directly to this format, making data interchange easy for the matlab user.
  • Python numpy (.npy). Python is very popular for data analysis. Peak® can read and write to this format.
  • Perkin-Elmer (.sp) file format. Support for this PE format allows data interchange with Perkin Elmer software packages.
  • Bruker OPUS (.0). Some OPUS quant packages will only allow import of files that are in OPUS format.