ASTM E1947-98

Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data

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

• Status: Historical
• Publication Date: 09-Apr-1998
• ICS: 35.240.99 - IT applications in other fields
• Technical Committee: E13 - Molecular Spectroscopy and Separation Science
• Drafting Committee: E13.15 - Analytical Data

Relations

• Replaced By: ASTM E1947-98(2004) - Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data
• Effective Date: 01-Apr-2004
• Referred By: ASTM E2077-00(2016) - Standard Specification for Analytical Data Interchange Protocol for Mass Spectrometric Data
• Effective Date: 10-Apr-1998
• Referred By: ASTM E1578-18 - Standard Guide for Laboratory Informatics
• Effective Date: 10-Apr-1998
• Referred By: ASTM E1948-98(2022) - Standard Guide for Analytical Data Interchange Protocol for Chromatographic Data
• Effective Date: 10-Apr-1998

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NOTICE: This standard has either been superseded and replaced by a new version or withdrawn.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: E 1947 – 98
Standard Specification for
Analytical Data Interchange Protocol for Chromatographic
Data
This standard is issued under the fixed designation E 1947; 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 (e) indicates an editorial change since the last revision or reapproval.
1. Scope 1.5.2 Guide E 1948 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
includes a brief introduction to using NetCDF. It is intended for
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
E 1948 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
Unidata Program and is funded by the Division of Atmospheric
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 Adminstrative Information Class—These
processing applications, (4) link data to spreadsheet applica-
definitions are for those data elements that are implemented in
tions, and ( 5) archive analytical data, or a combination thereof.
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
should exactly list the category values, as appropriate, as one or
This specification is under the jurisdiction of ASTM Committee E01 on
Analytical Chemistry for Metals, Ores and Related Materials and is the direct
responsibility of Subcommittee E01.25 on Laboratory Data Interchange and Annual Book of ASTM Standards, Vol 14.01.
Information Management. Available from Russell K. Rew, Unidata Program Center, University Corpora-
Current edition approved April 10, 1998. Published August 1998. 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.
E 1947
TABLE 1 Administrative Information Class
tors are not required and consequently shall not be used to
separate date and time for interchange among data processing
NOTE 1—Particular analytical information categories (C1, C2, C3, C4,
systems.
or C5) are assigned to each data element under the Category column. The
meaning of this category assignment is explained in Section 5.
3.1.5.4 Discussion—The numerical value for the month of
NOTE 2—The Required column indicates whether a data element is
the year is used, because this eliminates problems with the
required, and if required, for which categories. For example, M1234
different month abbreviations used in different human lan-
indicates that that particular data element is required for any dataset that
guages.
includes information from Category 1, 2, 3, or 4. M4 indicates that a data
element is only required for Category 4 datasets.
3.1.6 dataset-origin—name of the organization, address,
NOTE 3—Unless otherwise specified, data elements are generally re-
telephone number, electronic mail nodes, and names of indi-
corded to be their actual test values, instead of the nominal values that
vidual contributors, including operator(s), and any other infor-
were used at the initiation of a test.
mation as appropriate. This is where the dataset originated.
Data Element Name Datatype Category Required
3.1.7 dataset-owner—name of the owner of a proprietary
dataset-completeness string C1 M12345
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 . . .
here.
administrative-comments string C1 or C2 . . .
dataset-origin string C1 M5
3.1.8 error-log—information that serves as a log for failures
dataset-owner string C1 . . .
of any type, such as instrument control, data acquisition, data
dataset-date-time-stamp string C1 . . .
injection-date-time-stamp string C1 M12345
processing or others.
experiment-title string C1 . . .
operator-name string C1 M5 3.1.9 experiment-title—user-readable, meaningful name for
separation-experiment-type spring C1 . . .
the experiment or test that is given by the scientist.
company-method-name string C1 . . .
company-method-id string C1 . . . 3.1.10 injection-date-time-stamp—indicates the absolute
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
+
source-file-reference string C5 M5
YYYYMMDDhhmmss ⁄-ffff. See dataset-date-time-stamp for
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
more of the following “C1+C2+C3+C4+C5,” in a string
by language tools.
separated by plus (+) signs. This data element is used to check
3.1.11.1 ISO-639-language—indicated a language symbol
for completeness of the analytical dataset being transferred.
and country code from Annex B and D of the ISO-639
3.1.5 dataset-date-time-stamp—indicates the absolute time
Standard.
of dataset creation relative to Greenwich Mean Time. Ex-
pressed as the synthetic datetime given in the form: 3.1.11.2 other-language—indicates the languages and dia-
YYYYMMDDhhmmss6ffff.
lect using a user-readable name; applies only for those lan-
3.1.5.1 Discussion—This is a synthesis of ISO 2014, ISO
guages and dialects not covered by ISO 639 (such as program-
3307, and ISO 4031, which compensates for local time
ming language).
variations.
3.1.12 Netcdf-revision—current revision level of the
3.1.5.2 Discussion—The time differential factor (ffff) ex-
NetCDF data interchange system software being used for data
presses the hours and minutes between local time and the
transfer.
Coordinated Universal Time (UTC or Greenwich Mean Time,
3.1.13 operator-name—name of the person who ran the
as disseminated by time signals), as defined in ISO 3307. The
experiment or test that generated the current dataset.
time differential factor (ffff) is represented by a four-digit
number preceded by a plus (+) or a minus (-) sign, indicating 3.1.14 post-test-program-name—name of the program or
the number of hour and minutes that local time differs from the subroutine that is run after the analytical test is finished.
UTC. Local times vary throughout the world from UTC by as
3.1.15 pre-test-program-name—name of the program or
much -1200 hours (west of the Greenwich Meridian) and by as
subroutine that is run before the analytical test is finished.
much as +1300 hours (east of the Greenwich Meridian). When
3.1.16 protocol-template-revision—revision level of the
the time differential factor equals zero, this indicates a zero
template being used by implementors. This needs to be
hour, zero minute, and zero second difference from Greenwich
included to tell users which revision of E 1947 should be
Mean Time.
referenced for the exact definitions of terms and data elements
3.1.5.3 Discussion—An example of a value for this date
used in a particular dataset.
element would be: 1991,08,01,12:30:23-0500 or
3.1.17 separation-experiment-type—name of the separation
19910801123023-0500. In human terms this is 12:30 PM on
experiment type. Select one of the types shown in the follow-
August 1, 1991 in New York City. Note that the -0500 hours is
ing list. The full name should be spelled out, rather than just
5 full hours time behind Greenwich Mean Time. The ISO
referencing the number. This requirement is to increase the
standards permit the use of separators as shown, if they are
required to facilitate human understanding. However, separa- readability of the datasets.
E 1947
3.1.17.1 Discussion—Users are advised to be as specific as 3.3 Definitions for Detection-Method Information Class—
possible, although for simplicity, users should at least put “gas This information class holds the information needed to set up
chromatography” for GC or “liquid chromatography” for LC to 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. applies to a single-channel system only. Table 3 shows only the
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
detector method that is not contained in any other data element.
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
given in detector-unit. In other words, it is the maximum
Field Flow Fractionation
Capillary Zone Electrophoresis
possible raw data value (which is not necessarily actual
maximum value in the raw data array). It is required for scaling
3.1.18 source-file-reference—adequate information to lo-
data from the sending system to the receiving system.
cate the original dataset. This information makes the dataset
3.3.5 detector-minimum-value—minimum output value of
self-referenced for easier viewing and provides internal docu-
the detector as transformed by the analog-to-digital converter,
mentation for GLP-compliant systems.
given in detector-unit. In other words, it is the minimum
3.1.18.1 Discussion—This data element should include the
possible raw data value (which is not necessarily the actual
complete filename, including node name of the computer
minimum value in the raw data array). It is required for scaling
system. For UNIX this should include the full path name. For
data to the receiving system.
VAX/VMS this should include the node-name, device-name,
3.3.6 detector-name—user-assigned name of the detector
directory-name, and file-name. The version number of the file
used for this method. This should include a description of the
(if applicable) should also be included. For personal computer
detector type, and the manufacturer’s model number. This
networks this needs to be the server name and directory path.
information is needed along with the channel name in order to
3.1.18.2 Discussion—If the source file was a library file,
track data acquisition. For a single-channel system, channel-
this data element should contain the library name and serial
name is preferred to the detector-name, and should be used in
number of the dataset.
this data element.
3.2 Definitions for Sample-Description Information Class—
3.3.7 detector-unit—unit of the raw data. Units may be
This information class is comprised of nominal information
different for each of the detectors in a multichannel, multiple
about the sample. This includes the sample preparation proce-
detector system.
dure description used before the test(s). In the future this class
3.3.7.1 Discussion—Data Scaling: Data arrays are accom-
will also need to contain much more chemical method and
panied by the maximum and minimum values (detector_maxi-
good laboratory practice information. See Table 2.
mum, detector_minimum, and detector_unit) that are possible.
3.2.1 sample-amount—sample amount used to prepare the
These can be used to scale values and units from one system
test material. The unit is milligrams.
into values and units for another system. For example, one
3.2.2 sample-id—user-assigned identifier of the sample.
...