ASTM International

Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data
 N E2077

Annotation

This specification covers a standardized format for mass spectrometric data representation and a software vehicle to effect the transfer of mass spectrometric data between instrument data systems. This specification provides a protocol designed to benefit users of analytical instruments and increase laboratory productivity and efficiency.

The protocol in this specification provides a standardized format for the creation of raw data files, library spectrum files or results files. This standard format has the extension ".cdf" (derived from NetCDF). The contents of the file include typical header information like instrument, sample, and acquisition method description, followed by raw, library or processed data. Once data have been written or converted to this protocol, they can be read and processed by software packages that support the protocol.

This specification does not provide for the storage of data acquired simultaneous to and integrated with the mass spectrometric data, but on other detectors; for example attached to the mass spectrometer's liquid or gas chromatographic system. Related Specification E1947 and Guide 1948E1948 describe the storage of 2-dimensional chromatographic data.

The software transfer vehicle used for the protocol in this specification is NetCDF, which was developed by the Unidata Program and is funded by the Division of Atmospheric Sciences of the National Science Foundation.2

The protocol in this specification is intended to (1) transfer data between various vendors' instrument systems, (2) provide Laboratory Information Management Systems (LIMS) communications, (3) link data to document processing applications, (4) link data to spreadsheet applications, and (5) archive analytical data, or a combination thereof. The protocol is a consistent, vendor independent data format that facilitates the analytical data interchange for these activities.