ASTM_E_2078_-_00_2010.pdf

Designation:E207800(Reapproved 2010)Standard Guide forAnalytical Data Interchange Protocol for MassSpectrometric Data1This standard is issued under the fixed designation E2078;the number immediately following the designation indicates the year oforiginal adoption or,in the case of revision,the year of last revision.A number in parentheses indicates the year of last reapproval.Asuperscript epsilon()indicates an editorial change since the last revision or reapproval.1.Scope1.1 This guide covers the implementation of the MassSpectrometric Data Protocol in analytical software applica-tions.Implementation of this protocol requires:1.1.1 Specification E2077,which contains the full set ofdata definitions.The mass spectrometric data protocol is notbased upon any specific implementation;it is designed to beindependent of any particular implementation so that imple-mentations can change as technology evolves.The protocol isimplemented in categories to speed its acceptance throughactual use.1.1.2 Specification E2077 contains a full description of thecontents of the data communications protocol,including theanalytical information categories with data elements and theirattributes for most aspects of mass spectrometric tests.1.2 The analytical information categories are a practicalconvenience for breaking down the standardization processinto smaller,more manageable pieces.It is easier for develop-ers to build consensus and produce working systems based onsmaller information sets,without the burden and complexity ofthe hundreds of data elements contained in all the categories.The categories also assist vendors and end users in using theguide in their computing environments.1.3 The network common data format(NetCDF)data inter-change system is the container used to communicate databetween applications in a way that is independent of bothcomputer architectures and end-user applications.In essence,itis a special type of application designed for data interchange.1.4 The common data language(CDL)template for massspectrometry is a language specification of the mass spectrom-etry dataset being interchanged.With the use of the NetCDFutilities,this human-readable template can be used to generatean equivalent binary file and the software subroutine callsneeded for input and output of data in analytical applications.2.Referenced Documents2.1 ASTM Standards:2E2077 Specification for Analytical Data Interchange Proto-col for Mass Spectrometric Data2.2 Other Standard:NetCDF Users Guide32.3 ISO Standards:48601:1988 Data elements and interchange formats,(Firstedition published 1988-06-15;with Technical Corrigen-dum 1 published 1991-05-01)3.List of Contents and Use3.1 NetCDF ToolkitThe protocol is an application pro-gramming interface(API)layered on top of the public domainNetCDF toolkit.NetCDF is a set of tools that facilitate readingor writing platform-independent,self-describing data files.Alldata in a NetCDF file is written using the external datarepresentation(XDR).XDR was developed by Sun Microsys-tems and is used for platform-independent file systems for allworkstations and personal computers.Each NetCDF dataelement is self-describing-it has a name,type,and dimen-sionality.A NetCDF file contains three parts:a dimensionssection,which defines the names and size of all dimensionsused to describe variables;a variables section,which definesthe names,data types,dimensionality,and attributes for allvariables used in the file;and finally,a data section,whichcontains the actual values assigned to the variables.Attributesare numbers or strings which augment the description ofvariables or the file as a whole.3.1.1 For example,a variable“x_axis_ values”might con-tain an array of numbers representing the abscissa of atwo-dimensional data set.It would have a dimension,possiblynamed“x_axis_size,”which would specify the number ofabscissa points.The variable might have some descriptive1This guide is under the jurisdiction of ASTM Committee E13 on MolecularSpectroscopy and Separation Science and is the direct responsibility of Subcom-mittee E13.15 on Analytical Data.Current edition approved Nov.1,2010.Published November 2010.Originallyapproved in 2000.Last previous edition approved in 2005 as E2078 00(2005).DOI:10.1520/E2078-00R10.2For referenced ASTM standards,visit the ASTM website,www.astm.org,orcontact ASTM Customer Service at serviceastm.org.For Annual Book of ASTMStandards volume information,refer to the standards Document Summary page onthe ASTM website.3Available for Russell K.Rew,Unidata Program Center,University Corporationfor Atmospheric Research,P.O.Box 3000,Boulder,CO 80307-3000.4Available from ISO,1 Rue de Varembe,Case Postale 56,CH 1211,Geneve,Switzerland.Copyright ASTM International,100 Barr Harbor Drive,PO Box C700,West Conshohocken,PA 19428-2959.United States1 attributes,such as“units”(with a value of“Seconds,”perhaps),“scale_factor”(with a value of 1000.0,specifying that allstored abscissa values should be multiplied by 1000.0 to ge