ASTM E1947-98(2004)
(Specification)Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data
Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data
ABSTRACT
This specification covers an analytical data interchange protocol for chromatographic data representation and a software vehicle to affect the transfer of chromatographic data between instrument data systems. This protocol, which is designed to benefit users of analytical instruments and increase laboratory productivity and efficiency, provides a standardized format for the creation of raw data files or results files in the ".cdf" extension. The contents of the file include typical header in formation like instrument, column, detector, and operator description followed by raw or processed data, or both. Once data have been written or converted to this protocol, they can be read and processed by software packages that support the protocol. The end purpose of this protocol is intended to (1) transfer data between various vendors' instrument systems, (2) provide LIMS communications, (3) link data to document processing applications, (4) link data to spreadsheet applications, and ( 5) archive analytical data, or a combination thereof.
SCOPE
1.1 This specification covers a standardized format for chromatographic data representation and a software vehicle to effect the transfer of chromatographic data between instrument data systems. This specification provides protocol designed to benefit users of analytical instruments and increase laboratory productivity and efficiency.
General Information
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Standards Content (Sample)
NOTICE: This standard has either been superseded and replaced by a new version or withdrawn.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: E1947 – 98 (Reapproved 2004)
Standard Specification for
Analytical Data Interchange Protocol for Chromatographic
Data
This standard is issued under the fixed designation E1947; 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 1.5.2 Guide E1948 on chromatographic data, which gives
the full details on how to implement the content of the protocol
1.1 This specification covers a standardized format for
using the public-domain NetCDF data interchange system. It
chromatographic data representation and a software vehicle to
includesabriefintroductiontousingNetCDF.Itisintendedfor
effect the transfer of chromatographic data between instrument
software implementors, not those wanting to understand the
data systems. This specification provides protocol designed to
definitions of data in a chromatographic dataset.
benefit users of analytical instruments and increase laboratory
1.5.3 NetCDF Users Guide.
productivity and efficiency.
1.2 The protocol in this specification provides a standard-
2. Referenced Documents
ized format for the creation of raw data files or results files.
2.1 ASTM Standards:
This standard format has the extension “.cdf” (derived from
E1948 Guide for Analytical Data Interchange Protocol for
NetCDF). The contents of the file include typical header
Chromatographic Data
information like instrument, column, detector, and operator
2.2 Other Standard:
description followed by raw or processed data, or both. Once
NetCDF User’s Guide
data have been written or converted to this protocol, they can
2.3 ISO Standards:
be read and processed by software packages that support the
2014-1976 (E) Writing of Calendar Dates in All-Numeric
protocol.
Form
1.3 The software transfer vehicle used for the protocol in
3307-1975 (E) Information Interchange—Representations
this specification is NetCDF, which was developed by the
of Time of the Day
UnidataProgramandisfundedbytheDivisionofAtmospheric
4031-1978 (E) Information Interchange—Representations
Sciences of the National Science Foundation.
of Local Time Differentials
1.4 The protocol in this specification is intended to (1)
transfer data between various vendors’ instrument systems, (2)
3. Terminology
provide LIMS communications, (3) link data to document
3.1 Definitions for Administrative Information Class—
processing applications, (4) link data to spreadsheet applica-
These definitions are for those data elements that are imple-
tions,and( 5)archiveanalyticaldata,oracombinationthereof.
mented in the protocol. See Table 1.
The protocol is a consistent, vendor independent data format
3.1.1 administrative-comments—comments about the
that facilitates the analytical data interchange for these activi-
dataset identification of the experiment. This free test field is
ties.
for anything in this information class that is not covered by the
1.5 The protocol consists of:
other data elements in this class.
1.5.1 This specification on chromatographic data, which
3.1.2 company-method-id—internal method id of the
gives the full definitions for each one of the generic chromato-
sample analysis method used by the company.
graphic data elements used in implementation of the protocol.
3.1.3 company-method-name—internal method name of the
It defines the analytical information categories, which are a
sample analysis method used by the company.
convenient way for sorting analytical data elements to make
3.1.4 dataset-completeness—indicates which analytical in-
them easier to standardize.
formation categories are contained in the dataset. The string
1 3
This specification is under the jurisdiction of ASTM Committee E13 on For referenced ASTM standards, visit the ASTM website, www.astm.org, or
Molecular Spectroscopy and Chromatography and is the direct responsibility of contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
Subcommittee 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 E1947 – 98. DOI: Available from Russell K. Rew, Unidata Program Center, University Corpora-
10.1520/E1947-98R04. tion for Atmospheric Research, P. O. Box 3000, Boulder, CO 80307-3000.
2 5
For more information on the NetCDF standard, contact Unidata at Available from ISO, 1 Rue de Varembe, Case Postale 56, CH 1211, Geneve,
www.unidata.ucar.edu. Switzerland.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.
E1947 – 98 (2004)
TABLE 1 Administrative Information Class
required to facilitate human understanding. However, separa-
tors are not required and consequently shall not be used to
NOTE 1—Particular analytical information categories (C1, C2, C3, C4,
separate date and time for interchange among data processing
or C5) are assigned to each data element under the Category column. The
meaning of this category assignment is explained in Section 5. systems.
NOTE 2—The Required column indicates whether a data element is
3.1.5.4 Discussion—The numerical value for the month of
required, and if required, for which categories. For example, M1234
the year is used, because this eliminates problems with the
indicates that that particular data element is required for any dataset that
different month abbreviations used in different human lan-
includes information from Category 1, 2, 3, or 4. M4 indicates that a data
guages.
element is only required for Category 4 datasets.
NOTE 3—Unless otherwise specified, data elements are generally re- 3.1.6 dataset-origin—name of the organization, address,
corded to be their actual test values, instead of the nominal values that
telephone number, electronic mail nodes, and names of indi-
were used at the initiation of a test.
vidual contributors, including operator(s), and any other infor-
Data Element Name Datatype Category Required
mation as appropriate. This is where the dataset originated.
dataset-completeness string C1 M12345
3.1.7 dataset-owner—name of the owner of a proprietary
protocol-template-revision string C1 M12345
dataset. The person or organization named here is responsible
netcdf-revision string C1 M12345
for this field’s accuracy. Copyrighted data should be indicated
languages string C5 . . .
administrative-comments string C1 or C2 . . .
here.
dataset-origin string C1 M5
3.1.8 error-log—informationthatservesasalogforfailures
dataset-owner string C1 . . .
dataset-date-time-stamp string C1 . . . of any type, such as instrument control, data acquisition, data
injection-date-time-stamp string C1 M12345
processing or others.
experiment-title string C1 . . .
3.1.9 experiment-title—user-readable, meaningful name for
operator-name string C1 M5
separation-experiment-type spring C1 . . .
the experiment or test that is given by the scientist.
company-method-name string C1 . . .
3.1.10 injection-date-time-stamp—indicates the absolute
company-method-id string C1 . . .
pre-experiment-program-name string C5 . . .
time of sample injection relative to Greenwich Mean Time.
post-experiment-program- string C5 . . .
Expressed as the synthetic datetime given in the form:
name
+
YYYYMMDDhhmmss ⁄- ffff. See dataset-date-time-stamp for
source-file-reference string C5 M5
error-log string C5 . . . details of the ISO standard definition of a date-time-stamp.
3.1.11 languages—optional list of natural (human) lan-
guages and programming languages delineated for processing
shouldexactlylistthecategoryvalues,asappropriate,asoneor by language tools.
more of the following “C1+C2+C3+C4+C5,” in a string 3.1.11.1 ISO-639-language—indicated a language symbol
separated by plus (+) signs. This data element is used to check
and country code from Annex B and D of the ISO-639
for completeness of the analytical dataset being transferred. Standard.
3.1.5 dataset-date-time-stamp—indicates the absolute time
3.1.11.2 other-language—indicates the languages and dia-
of dataset creation relative to Greenwich Mean Time. Ex-
lect using a user-readable name; applies only for those lan-
pressed as the synthetic datetime given in the form:
guages and dialects not covered by ISO 639 (such as program-
YYYYMMDDhhmmss6ffff.
ming language).
3.1.5.1 Discussion—This is a synthesis of ISO 2014, ISO
3.1.12 Netcdf-revision—current revision level of the
3307, and ISO 4031, which compensates for local time
NetCDF data interchange system software being used for data
variations.
transfer.
3.1.5.2 Discussion—The time differential factor (ffff) ex-
3.1.13 operator-name—name of the person who ran the
presses the hours and minutes between local time and the
experiment or test that generated the current dataset.
Coordinated Universal Time (UTC or Greenwich Mean Time,
3.1.14 post-test-program-name—name of the program or
as disseminated by time signals), as defined in ISO 3307. The
subroutine that is run after the analytical test is finished.
time differential factor (ffff) is represented by a four-digit
3.1.15 pre-test-program-name—name of the program or
number preceded by a plus (+) or a minus (-) sign, indicating
subroutine that is run before the analytical test is finished.
the number of hour and minutes that local time differs from the
3.1.16 protocol-template-revision—revision level of the
UTC. Local times vary throughout the world from UTC by as
template being used by implementors. This needs to be
much -1200 hours (west of the Greenwich Meridian) and by as
included to tell users which revision of E1947 should be
much as +1300 hours (east of the Greenwich Meridian). When
referenced for the exact definitions of terms and data elements
the time differential factor equals zero, this indicates a zero
used in a particular dataset.
hour, zero minute, and zero second difference from Greenwich
3.1.17 separation-experiment-type—name of the separation
Mean Time.
experiment type. Select one of the types shown in the follow-
3.1.5.3 Discussion—An example of a value for this date
ing list. The full name should be spelled out, rather than just
element would be: 1991,08,01,12:30:23-0500 or
referencing the number. This requirement is to increase the
19910801123023-0500. In human terms this is 12:30 PM on
readability of the datasets.
August 1, 1991 in NewYork City. Note that the -0500 hours is
5 full hours time behind Greenwich Mean Time. The ISO 3.1.17.1 Discussion—Users are advised to be as specific as
standards permit the use of separators as shown, if they are possible, although for simplicity, users should at least put “gas
E1947 – 98 (2004)
chromatography”forGCor“liquidchromatography”forLCto the detection system for an experiment. Data element names
differentiate between these two most commonly used tech- assume a multi-channel system. The first implementation
niques. appliestoasingle-channelsystemonly.Table3showsonlythe
column headers for a detection method for a single sample.
Separation Experiment Types
Gas Chromatography
3.3.1 detection-method-comments—users’ comments about
Gas Liquid Chromatography
detectormethodthatisnotcontainedinanyotherdataelement.
Gas Solid Chromatography
3.3.2 detection-method-name—name of this detection-
Liquid Chromatography
method actually used. This name is included for archiving and
Normal Phase Liquid Chromatography
retrieval purposes.
Reversed Phase Liquid Chromatography
Ion Exchange Liquid Chromatography
3.3.3 detection-method-table-name—name of this detection
Size Exclusion Liquid Chromatography
method table. This name is global to this table. It is included
Ion Pair Liquid Chromatography
for reference by the sequence information table and other
Other
tables.
Other Chromatography
3.3.4 detector-maximum-value—maximum output value of
Supercritical Fluid Chromatography
the detector as transformed by the analog-to-digital converter,
Thin Layer Chromatography
Field Flow Fractionation
given in detector-unit. In other words, it is the maximum
Capillary Zone Electrophoresis
possible raw data value (which is not necessarily actual
3.1.18 source-file-reference—adequate information to lo- maximumvalueintherawdataarray).Itisrequiredforscaling
cate the original dataset. This information makes the dataset data from the sending system to the receiving system.
self-referenced for easier viewing and provides internal docu- 3.3.5 detector-minimum-value—minimum output value of
mentation for GLP-compliant systems. the detector as transformed by the analog-to-digital converter,
3.1.18.1 Discussion—This data element should include the given in detector-unit. In other words, it is the minimum
complete filename, including node name of the computer possible raw data value (which is not necessarily the actual
system. For UNIX this should include the full path name. For minimum value in the raw data array). It is required for scaling
VAX/VMS this should include the node-name, device-name, data to the receiving system.
directory-name, and file-name. The version number of the file 3.3.6 detector-name—user-assigned name of the detector
(if applicable) should also be included. For personal computer
used for this method. This should include a description of the
networks this needs to be the server name and directory path. detector type, and the manufacturer’s model number. This
3.1.18.2 Discussion—If the source file was a library file,
information is needed along with the channel name in order to
this data element should contain the library name and serial track data acquisition. For a single-channel system, channel-
number of the dataset.
name is preferred to the detector-name, and should be used in
3.2 Definitions for Sample-Description Information Class— this data element.
This information class is comprised of nominal information
3.3.7 detector-unit—unit of the raw data. Units may be
about the sample. This includes the sample preparation proce- different for each of the detectors in a multichannel, multiple
dure description used before the test(s). In the future this class
detector system.
will also need to contain much more chemical method and
3.3.7.1 Discussion—Data Scaling: Data arrays are accom-
good laboratory practice information. See Table 2.
panied by the maximum and minimum values (detector_maxi-
3.2.1 sample-amount—sample amount used to prepare the
mum, detector_minimum, and detector_unit) that are possible.
test material. The unit is milligrams.
These can be used to scale values and units from one system
3.2.2 sample-id—user-ass
...
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