ASTM E1947-98(2014)

NOTICE: This standard has either been superseded and replaced by a new version or withdrawn.
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Designation:E1947 −98 (Reapproved 2014)
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 convenient way for sorting analytical data elements to make
them easier to standardize.
1.1 This specification covers a standardized format for
1.5.2 Guide E1948 on chromatographic data, which gives
chromatographic data representation and a software vehicle to
thefulldetailsonhowtoimplementthecontentoftheprotocol
effect the transfer of chromatographic data between instrument
using the public-domain NetCDF data interchange system. It
data systems. This specification provides protocol designed to
includesabriefintroductiontousingNetCDF.Itisintendedfor
benefit users of analytical instruments and increase laboratory
software implementors, not those wanting to understand the
productivity and efficiency.
definitions of data in a chromatographic dataset.
1.2 The protocol in this specification provides a standard-
1.5.3 NetCDF User’s Guide.
ized format for the creation of raw data files or results files.
This standard format has the extension “.cdf” (derived from
2. Referenced Documents
NetCDF). The contents of the file include typical header
2.1 ASTM Standards:
information like instrument, column, detector, and operator
E1948 Guide for Analytical Data Interchange Protocol for
description followed by raw or processed data, or both. Once
Chromatographic Data
data have been written or converted to this protocol, they can
2.2 Other Standard:
be read and processed by software packages that support the
protocol. NetCDF User’s Guide
2.3 ISO Standards:
1.3 The software transfer vehicle used for the protocol in
ISO 2014-1976 (E) Writing of Calendar Dates in All-
this specification is NetCDF, which was developed by the
Numeric Form
UnidataProgramandisfundedbytheDivisionofAtmospheric
ISO 3307-1975 (E) Information Interchange—Represen-
Sciences of the National Science Foundation.
tations of Time of the Day
1.4 The protocol in this specification is intended to (1)
ISO 4031-1978 (E) Information Interchange—Represen-
transfer data between various vendors’ instrument systems, (2)
tations of Local Time Differentials
provide LIMS communications, (3) link data to document
processing applications, (4) link data to spreadsheet
3. Terminology
applications, and (5) archive analytical data, or a combination
3.1 Definitions for Administrative Information Class—
thereof. The protocol is a consistent, vendor independent data
format that facilitates the analytical data interchange for these These definitions are for those data elements that are imple-
mented in the protocol. See Table 1.
activities.
3.1.1 administrative-comments—comments about the data-
1.5 The protocol consists of:
set identification of the experiment. This free test field is for
1.5.1 This specification on chromatographic data, which
anything in this information class that is not covered by the
gives the full definitions for each one of the generic chromato-
other data elements in this class.
graphic data elements used in implementation of the protocol.
It defines the analytical information categories, which are a
For referenced ASTM standards, visit the ASTM website, www.astm.org, or
This specification is under the jurisdiction of ASTM E13 on Molecular contact ASTM Customer Service at service@astm.org. For Annual Book of ASTM
Spectroscopy and Separation Science and is the direct responsibility of E13.15 on Standards volume information, refer to the standard’s Document Summary page on
Analytical Data. the ASTM website.
Current edition approved Aug. 1, 2014. Published August 2014. Originally Available from Russell K. Rew, Unidata Program Center, University Corpora-
approved in 1998. Last previous edition approved in 2009 as E1947 – 98 (2009). tion for Atmospheric Research, P. O. Box 3000, Boulder, CO 80307-3000,
DOI: 10.1520/E1947-98R14. http://www2.ucar.edu.
2 5
For more information on the NetCDF standard, contact Unidata at http:// Available from International Organization for Standardization (ISO), 1, ch. de
www.unidata.ucar.edu. la Voie-Creuse, CP 56, CH-1211, Geneva 20, Switzerland, http://www.iso.org.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
E1947−98 (2014)
TABLE 1 Administrative Information Class
zero, this indicates a zero hour, zero minute, and zero second
difference from Greenwich Mean Time.
NOTE 1—Particular analytical information categories (C1, C2, C3, C4,
or C5) are assigned to each data element under the Category column. The 3.1.5.3 Discussion—An example of a value for this date
meaning of this category assignment is explained in Section 5.
element would be: 1991,08,01,12:30:23-0500 or
19910801123023-0500. In human terms this is 12:30 PM on
NOTE 2—The Required column indicates whether a data element is
August 1, 1991 in NewYork City. Note that the -0500 hours is
required, and if required, for which categories. For example, M1234
indicates that that particular data element is required for any dataset that
5 full hours time behind Greenwich Mean Time. The ISO
includes information from Category 1, 2, 3, or 4. M4 indicates that a data
standards permit the use of separators as shown, if they are
element is only required for Category 4 datasets.
required to facilitate human understanding. However, separa-
NOTE 3—Unless otherwise specified, data elements are generally
tors are not required and consequently shall not be used to
recorded to be their actual test values, instead of the nominal values that
separate date and time for interchange among data processing
were used at the initiation of a test.
systems.
Data Element Name Datatype Category Required
3.1.5.4 Discussion—The numerical value for the month of
dataset-completeness string C1 M12345
the year is used, because this eliminates problems with the
protocol-template-revision string C1 M12345
netCDF-revision string C1 M12345
different month abbreviations used in different human lan-
languages string C5 . . .
guages.
administrative-comments string C1 or C2 . . .
dataset-origin string C1 M5
3.1.6 dataset-origin—name of the organization, address,
dataset-owner string C1 . . .
telephone number, electronic mail nodes, and names of indi-
dataset-date-time-stamp string C1 . . .
injection-date-time-stamp string C1 M12345 vidual contributors, including operator(s), and any other infor-
experiment-title string C1 . . .
mation as appropriate. This is where the dataset originated.
operator-name string C1 M5
separation-experiment-type spring C1 . . . 3.1.7 dataset-owner—name of the owner of a proprietary
company-method-name string C1 . . .
dataset. The person or organization named here is responsible
company-method-ID string C1 . . .
for this field’s accuracy. Copyrighted data should be indicated
pre-experiment-program-name string C5 . . .
post-experiment-program- string C5 . . . here.
name
3.1.8 error-log—information that serves as a log for failures
source-file-reference string C5 M5
error-log string C5 . . .
of any type, such as instrument control, data acquisition, data
processing or others.
3.1.9 experiment-title—user-readable, meaningful name for
the experiment or test that is given by the scientist.
3.1.2 company-method-ID—internal method ID of the
3.1.10 injection-date-time-stamp—indicates the absolute
sample analysis method used by the company.
time of sample injection relative to Greenwich Mean Time.
3.1.3 company-method-name—internal method name of the
Expressed as the synthetic datetime given in the form:
+
sample analysis method used by the company.
YYYYMMDDhhmmss ⁄- ffff. See dataset-date-time-stamp for
details of the ISO standard definition of a date-time-stamp.
3.1.4 dataset-completeness—indicates which analytical in-
formation categories are contained in the dataset. The string
3.1.11 languages—optional list of natural (human) lan-
shouldexactlylistthecategoryvalues,asappropriate,asoneor
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-
3.1.11.2 other-language—indicates the languages and dia-
pressed as the synthetic datetime given in the form:
lect using a user-readable name; applies only for those lan-
YYYYMMDDhhmmss6ffff.
guages and dialects not covered by ISO 639 (such as program-
3.1.5.1 Discussion—This is a synthesis of ISO 2014-1976
ming language).
(E), ISO 3307-1975 (E), and ISO 4031-1978 (E), which
3.1.12 NetCDF-revision—current revision level of the
compensates for local time variations.
NetCDF data interchange system software being used for data
3.1.5.2 Discussion—The time differential factor (ffff) ex-
transfer.
presses the hours and minutes between local time and the
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 3307-1975
experiment or test that generated the current dataset.
(E). The time differential factor (ffff) is represented by a
3.1.14 post-test-program-name—name of the program or
four-digit number preceded by a plus (+) or a minus (-) sign,
subroutine that is run after the analytical test is finished.
indicating the number of hour and minutes that local time
3.1.15 pre-test-program-name—name of the program or
differs from the UTC. Local times vary throughout the world
subroutine that is run before the analytical test is finished.
from UTC by as much -1200 hours (west of the Greenwich
Meridian) and by as much as +1300 hours (east of the 3.1.16 protocol-template-revision—revision level of the
Greenwich Meridian). When the time differential factor equals template being used by implementors. This needs to be
E1947−98 (2014)
included to tell users which revision of E1947 should be 3.2.2 sample-ID—user-assigned identifier of the sample.
referenced for the exact definitions of terms and data elements
3.2.3 sample-ID-comments—additional comments about the
used in a particular dataset.
sample identification information that are not specified by any
3.1.17 separation-experiment-type—name of the separation other sample-description data elements.
experiment type. Select one of the types shown in the follow-
3.2.4 sample-injection-volume—volume of sample injected,
ing list. The full name should be spelled out, rather than just
with a unit of microliters.
referencing the number. This requirement is to increase the
3.2.5 sample-name—user-assigned name of the sample.
readability of the datasets.
3.2.6 sample-type—indicated whether the sample is a
3.1.17.1 Discussion—Users are advised to be as specific as
standard, unknown, control, or blank.
possible, although for simplicity, users should at least put “gas
chromatography”forGCor“liquidchromatography”forLCto
3.3 Definitions for Detection-Method Information Class—
differentiate between these two most commonly used tech-
This information class holds the information needed to set up
niques.
the detection system for an experiment. Data element names
Separation Experiment Types assume a multi-channel system. The first implementation
Gas Chromatography
appliestoasingle-channelsystemonly.Table3showsonlythe
Gas Liquid Chromatography
column headers for a detection method for a single sample.
Gas Solid Chromatography
3.3.1 detection-method-comments—users’ comments about
Liquid Chromatography
detectormethodthatisnotcontainedinanyotherdataelement.
Normal Phase Liquid Chromatography
Reversed Phase Liquid Chromatography 3.3.2 detection-method-name—name of this detection-
Ion Exchange Liquid Chromatography
method actually used. This name is included for archiving and
Size Exclusion Liquid Chromatography
retrieval purposes.
Ion Pair Liquid Chromatography
Other
3.3.3 detection-method-table-name—name of this detection
method table. This name is global to this table. It is included
Other Chromatography
Supercritical Fluid Chromatography
for reference by the sequence information table and other
Thin Layer Chromatography
tables.
Field Flow Fractionation
Capillary Zone Electrophoresis
3.3.4 detector-maximum-value—maximum output value of
the detector as transformed by the analog-to-digital converter,
3.1.18 source-file-reference—adequateinformationtolocate
the original dataset. This information makes the dataset self- given in detector-unit. In other words, it is the maximum
possible raw data value (which is not necessarily actual
referenced for easier viewing and provides internal documen-
tation for GLP-compliant systems. maximumvalueintherawdataarray).Itisrequiredforscaling
data from the sending system to the receiving system.
3.1.18.1 Discussion—This data element should include the
complete filename, including node name of the computer
3.3.5 detector-minimum-value—minimum output value of
system. For UNIX this should include the full path name. For
the detector as transformed by the analog-to-digital converter,
VAX/VMS this should include the node-name, device-name,
given in detector-unit. In other words, it is the minimum
directory-name, and file-name. The version number of the file
possible raw data value (which is not necessarily the actual
(if applicable) should also be included. For personal computer
minimum value in the raw data array). It is required for scaling
networks this needs to be the server name and directory path.
data to the receiving system.
3.1.18.2 Discussion—Ifthesourcefilewasalibraryfile,this
3.3.6 detector-name—user-assigned name of the detector
dataelementshouldcontainthelibrarynameandserialnumber
used for this method. This should include a description of the
of the dataset.
detector type, and the manufacturer’s model number. This
3.2 Definitions for Sample-Description Information Class—
information is needed along with the channel name in order to
This information class is comprised of nominal information
track data acquisition. For a single-channel system, channel-
about the sample. This includes the sample preparation proce-
name is preferred to the detector-name, and should be used in
dure desc
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