ASTM E1948-98(2004)

NOTICE: This standard has either been superseded and replaced by a new version or withdrawn.
Contact ASTM International (www.astm.org) for the latest information.
Designation:E1948–98(Reapproved2004)
Standard Guide for
Analytical Data Interchange Protocol for Chromatographic
Data
This standard is issued under the fixed designation E1948; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision. A number in parentheses indicates the year of last reapproval. A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
1. Scope 2. Referenced Documents
1.1 This guide covers the implementation of the Chromato- 2.1 ASTM Standards:
graphic Data Protocol in analytical software applications. E1947 Specification for Analytical Data Interchange Proto-
Implementation of this protocol requires: col for Chromatographic Data
1.1.1 Specification E1947, which contains the full set of 2.2 Other Standard:
data definitions. The chromatographic data protocol is not NetCDF User’s Guide
based upon any specific implementation; it is designed to be
3. Features of the Chromatographic Data Interchange
independent of any particular implementation, so that imple-
Implementation Guide
mentations can change as technology evolves. The protocol is
implemented in stages, to speed its acceptance through actual 3.1 The chromatographic data protocol consists of: (1) the
data contents (what is being transferred), and (2) the data
use.
1.1.2 Specification E1947 contains a full description of the container (how it is being transferred).
3.2 Analytical Information Categories—To make the stan-
contents of the data communications protocol, including the
analytical information categories with data elements and their dardization process more manageable, fiveAnalytical Informa-
tion Categories were defined:
attributes for most aspects of chromatographic tests.
1.2 The Analytical Information Categories are a practical
1. Raw Data
2. Final Results
convenience for breaking down the standardization process
3. Full Data Processing Method
into smaller, more manageable pieces. It is easier for develop-
4. Full Chemical Method
ers to build consensus and produce working systems based on 5. Good Laboratory Practices Information
smaller information sets, without the burden and complexity of
3.2.1 This guide covers implementation of Raw Data (Cat-
the hundreds of data elements contained in all the categories.
egory 1) and Final Results (Category 2). The development
The categories also assist vendors and end users in using the
committee has completed implementation and testing of infor-
guide in their computing environments.
mation in these categories.
1.3 The NetCDF Data Interchange System is the container
3.3 Chromatography Data Elements—Each data element
used to communicate data between applications in a way that
specifies a piece of information that is to be stored or
is independent of both computer architectures and end-user
transferred to another system. A data element has a name, a
applications. In essence, it is a special type of application
definition, and may have some default attributes, such as its
designed for data interchange.
datatype, the analytical information category to which it
1.4 The Common Data Language (CDL) Template for
belongs, and whether it is mandatory or recommended.Adata
Chromatography is a language specification of the chromatog-
element may also reference other data elements.
raphy dataset being interchanged. With the use of the NetCDF
3.4 NetCDF Data Interchange System—NetCDF is a data
utilities, this human-readable template can be used to generate
interchange system designed specifically for the requirements
an equivalent binary file and the software subroutine calls
of scientific data. It was developed to meet the requirements of
needed for input and output of data in analytical applications.
1 2
This guide is under the jurisdiction of ASTM Committee E13 on Molecular For referenced ASTM standards, visit the ASTM website, www.astm.org, or
Spectroscopy and Chromatography and is the direct responsibility of Subcommittee contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
E13.15 on Analytical Data. Standards volume information, refer to the standard’s Document Summary page on
Current edition approved April 1, 2004. Published May 2004. Originally the ASTM website.
approved in 1998. Last previous edition approved in 1998 as E1948 - 98. DOI: Available for Russell K. Rew, Unidata Program Center, University Corporation
10.1520/E1948-98R04. for Atomospheric Research, P. O. Box 3000, Boulder, CO 80307-3000.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.
E1948–98 (2004)
high-performance, large dataset interchange over networks, in also be used to export data to reporting programs. Fig. 1
a machine- and network-independent way. NetCDF is imple- illustrates the usage of the NetCDF utilities.
mented in the portable C programming language, and is made 3.6.2 Developers typically start with the CDL source code
to be available on all popular scientific computers and operat- description of the data file they wish to interchange. Then the
ing systems. It achieves platform-independence through the ncgen utility with the -n option generates the NetCDF binary
use of the XDR protocol for byte-stream encoding. XDR file. Developers then use ncgen with the -c option to generate
(eXternal Data Representation) was developed by Sun Micro- the C source code needed for the subroutines to read and write
systems as part of the Network File System (NFS) and is now this particular dataset (specified by the CDL template.) These
in the public domain. NetCDF has a particular advantage over read/write subroutines make up the NetCDF Application Pro-
many other approaches, such as ASCII flat files or structured gramming Interface (API). These routines are simply cut and
ASCII files, because it uses the abstraction of a data access pasted into the target application(s).The programmer then uses
interface or abstractApplication Programming Interface (API). the API to read or write data in NetCDF datasets.
ThisAPI lets the application developer deal with data more in 3.6.3 If FORTRAN is the programming language being
terms of logical entities, instead of having to think about used, the ncgen utility with the -f option can generate the
specific details of encoding and decoding data. This guide FORTRAN source code wrappers needed to embed the
specifies the use of version 2.0 or later, and the exchange NetCDF library code into FORTRAN applications.
software should determine only that the version of NetCDF is 3.6.4 Once the application populates the data file with its
version 2.0 or greater. data, that file can be transferred to another system. If a
developer or end user needs a human-readable version of the
3.5 Common Data Language—ANetCDF data file has both
binary dataset, the binary file can be fed into the ncdump
binary and human-readable representations. The human-
utility, which regenerates the original CDL source code. The
readable form is anASCII-encoded file written in the NetCDF
ncdump utility has an option switch to regenerate the CDL
system’s Common Data Language (CDL). CDL is a data
code with or without the actual experimental data. Some
description language, which is a simplified type of program-
datasets can be enormous and there may be no reason to view
ming language without any action statements. The main
the entire dataset. In this way, data are easily encoded into
purpose of a data description language is the specification of
NetCDF files and the required routines to read and write those
data structures. CDL is a generic data description language for
data are incorporated into applications.
scientificdata;itisnotapplication-specific.Thebasicconstruct
3.6.5 There is another way to build NetCDF data files.
in CDL is that of a multidimensional array, to which many
Using the NetCDF Application Programming Interface, it is
types of metadata can be attached. Metadata is additional data
possible to build NetCDF binary files one data element at a
about the data, that is, attributes about the data that help turn it
time.However,thatmethodisgenerallymoretime-consuming,
into useful information.
and it is not recommended except for those situations where
3.5.1 For the protocol, a template for chromatography
applications can fully automate the process.
written in CDL is supplied to developers. The CDL template
provides an easily comprehended text version of the structure 4. Chromatographic Data Protocol Distribution Kit
and contents of a binary NetCDF file. Developers use this
4.1 Information on how to obtain the kit will be posted on
template with certain NetCDF utilities to generate the software
the ASTM web site (www.astm.org) under Committee E49.
code (subroutine calls) needed to use the NetCDF toolkit. The
4.2 TheAnalyticalDataInterchangeProtocolforChromato-
generated code can then be cut and pasted in the end-user
graphic Data Distribution Kit contains:
application.
4.2.1 Software Disks— NetCDF distribution kit from Uni-
3.5.2 For a full description of the Common Data Language, data (with the modified makefile needed to make the kit
compile out of the box), and the Chromatographic Data
see the NetCDF User’s Guide.
Protocol CDL Template.
3.6 NetCDF Utilities— The NetCDF data interchange sys-
tem has two very powerful utilities called “ncgen” and “nc-
dump” that eliminate much work for developers.
3.6.1 After the template for a particular analytical technique
dataset (in this case chromatography) is written in CDL, it is
fed into ncgen. There are several options with ncgen, the first
of which creates the binary file and populates it with fields
specified by the CDL template. Other ncgen options generate
codefortheClanguagesubroutinesrequiredforanapplication
to read and write data in the NetCDF file, and the FORTRAN
wrapper code needed for FORTRAN programs. The ncdump
utility reads the binary files generated by ncgen (which were
then populated by the application using the NetCDF libraries),
and then generates their ASCII-encoded, human-readable rep-
resentation. ncdump is routinely used to check the contents of
NetCDF files, and debug applications that use NetCDF. It can FIG. 1 Usage of NetCDF Utilities
E1948–98 (2004)
4.2.2 NetCDF User’s Guide—supplied by Unidata Program text-mode screen I/O. Some vendors are now using it in their
Center. MS-Windows applications.
4.2.3 Specification E1947. 6.1.2 Developers setting out to write a program to convert
4.2.4 Guide E1948. their data files to the Chromatographic Data Protocol should
use the NetCDF utilities ncgen and ncdump. Applying the
4.2.5 Registration Card, used for tracking and user updates.
ncgen utility to the CHROMSTD.CDL template will generate
the skeletal code needed to create the NetCDF file. The
5. Hardware an
...