Quadtech Associates

Mass Spectrometry Data Formats

Proprietary mass spectrometry data formats have posed problems in the past with regard to the interchange and recovery of data. This issue is a particular concern with data from older mass spectrometers that are no longer supported. On occasion one might need to retrieve information from an old file, but without access to the original software and the hardware capable of running it, or at least a description of the format used to store the data, that may not be possible. This has the potential to result in the long-term loss of data through obsolescence, a process that has been termed "data rot". Such loss is particularly relevant for small molecule analyses obtained years ago on what are now vintage and often unsupported instruments.

There are several commercial or free programs available that can read and interconvert current data formats. ANDI-MS (netCDF) and mzML are currently popular data interchange formats for small molecule and high-resolution bio-molecular data, respectively. However, those conventions cannot address the problem of accessing data in older files from instruments that no longer exist.

Another approach to the problem of reducing data rot is the documentation of file structures and access functions for older, inactive and/or obsolete systems. We currently provide on this site code listings in Pascal for reading two older formats: the original Hewlett-Packard ChemStation MSD .D file designed to run on the early HP Motorola processor-based systems, and an old Sciex API III .zipd format used for quantification with Sciex MacQuan on the Macintosh. In addition, a simple program (Quadfiles) that can read most Agilent Chemstation or Mass Hunter quadrupole datafiles, and provide output in plain text for further use, is included on the Other Programs page.

Some useful links in this area include: