ASTM E1947-1998(2004) Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data《层析数据用分析数据交换协议的标准规范》.pdf

1、Designation: E 1947 98 (Reapproved 2004)Standard Specification forAnalytical Data Interchange Protocol for ChromatographicData1This standard is issued under the fixed designation E 1947; the number immediately following the designation indicates the year oforiginal adoption or, in the case of revisi

2、on, the year of last revision. A number in parentheses indicates the year of last reapproval. Asuperscript epsilon (e) indicates an editorial change since the last revision or reapproval.1. Scope1.1 This specification covers a standardized format forchromatographic data representation and a software

3、 vehicle toeffect the transfer of chromatographic data between instrumentdata systems. This specification provides protocol designed tobenefit users of analytical instruments and increase laboratoryproductivity and efficiency.1.2 The protocol in this specification provides a standard-ized format for

4、 the creation of raw data files or results files.This standard format has the extension “.cdf” (derived fromNetCDF). The contents of the file include typical headerinformation like instrument, column, detector, and operatordescription followed by raw or processed data, or both. Oncedata have been wr

5、itten or converted to this protocol, they canbe read and processed by software packages that support theprotocol.1.3 The software transfer vehicle used for the protocol inthis specification is NetCDF, which was developed by theUnidata Program and is funded by the Division ofAtmosphericSciences of th

6、e National Science Foundation.21.4 The protocol in this specification is intended to (1)transfer data between various vendors instrument systems, (2)provide LIMS communications, (3) link data to documentprocessing applications, (4) link data to spreadsheet applica-tions, and ( 5) archive analytical

7、data, or a combination thereof.The protocol is a consistent, vendor independent data formatthat facilitates the analytical data interchange for these activi-ties.1.5 The protocol consists of:1.5.1 This specification on chromatographic data, whichgives the full definitions for each one of the generic

8、 chromato-graphic data elements used in implementation of the protocol.It defines the analytical information categories, which are aconvenient way for sorting analytical data elements to makethem easier to standardize.1.5.2 Guide E 1948 on chromatographic data, which givesthe full details on how to

9、implement the content of the protocolusing the public-domain NetCDF data interchange system. Itincludes a brief introduction to using NetCDF. It is intended forsoftware implementors, not those wanting to understand thedefinitions of data in a chromatographic dataset.1.5.3 NetCDF Users Guide.2. Refer

10、enced Documents2.1 ASTM Standards:3E 1948 Guide for Analytical Data Interchange Protocol forChromatographic Data2.2 Other Standard:NetCDF Users Guide42.3 ISO Standards:52014-1976 (E) Writing of Calendar Dates in All-NumericForm3307-1975 (E) Information InterchangeRepresentationsof Time of the Day403

11、1-1978 (E) Information InterchangeRepresentationsof Local Time Differentials3. Terminology3.1 Definitions for Administrative Information ClassThese definitions are for those data elements that are imple-mented in the protocol. See Table 1.3.1.1 administrative-commentscomments about thedataset identi

12、fication of the experiment. This free test field isfor anything in this information class that is not covered by theother data elements in this class.3.1.2 company-method-idinternal method id of thesample analysis method used by the company.3.1.3 company-method-nameinternal method name of thesample

13、analysis method used by the company.1This specification is under the jurisdiction of ASTM Committee E13 onMolecular Spectroscopy and Chromatography and is the direct responsibility ofSubcommittee E13.15 on Analytical Data.Current edition approved April 1, 2004. Published May 2004. Originallyapproved

14、 in 1998. Last previous edition approved in 1998 as E 1947 98.2For more information on the NetCDF standard, contact Unidata atwww.unidata.ucar.edu.3For referenced ASTM standards, visit the ASTM website, www.astm.org, orcontact ASTM Customer Service at serviceastm.org. For Annual Book of ASTMStandard

15、s volume information, refer to the standards Document Summary page onthe ASTM website.4Available from Russell K. Rew, Unidata Program Center, University Corpora-tion for Atmospheric Research, P. O. Box 3000, Boulder, CO 80307-3000.5Available from ISO, 1 Rue de Varembe, Case Postale 56, CH 1211, Gene

16、ve,Switzerland.1Copyright ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.3.1.4 dataset-completenessindicates which analytical in-formation categories are contained in the dataset. The stringshould exactly list the category values, as appropria

17、te, as one ormore of the following “C1+C2+C3+C4+C5,” in a stringseparated by plus (+) signs. This data element is used to checkfor completeness of the analytical dataset being transferred.3.1.5 dataset-date-time-stampindicates the absolute timeof dataset creation relative to Greenwich Mean Time. Ex-

18、pressed as the synthetic datetime given in the form:YYYYMMDDhhmmss6ffff.3.1.5.1 DiscussionThis is a synthesis of ISO 2014, ISO3307, and ISO 4031, which compensates for local timevariations.3.1.5.2 DiscussionThe time differential factor (ffff) ex-presses the hours and minutes between local time and t

19、heCoordinated Universal Time (UTC or Greenwich Mean Time,as disseminated by time signals), as defined in ISO 3307. Thetime differential factor (ffff) is represented by a four-digitnumber preceded by a plus (+) or a minus (-) sign, indicatingthe number of hour and minutes that local time differs from

20、 theUTC. Local times vary throughout the world from UTC by asmuch -1200 hours (west of the Greenwich Meridian) and by asmuch as +1300 hours (east of the Greenwich Meridian). Whenthe time differential factor equals zero, this indicates a zerohour, zero minute, and zero second difference from Greenwic

21、hMean Time.3.1.5.3 DiscussionAn example of a value for this dateelement would be: 1991,08,01,12:30:23-0500 or19910801123023-0500. In human terms this is 12:30 PM onAugust 1, 1991 in New York City. Note that the -0500 hours is5 full hours time behind Greenwich Mean Time. The ISOstandards permit the u

22、se of separators as shown, if they arerequired to facilitate human understanding. However, separa-tors are not required and consequently shall not be used toseparate date and time for interchange among data processingsystems.3.1.5.4 DiscussionThe numerical value for the month ofthe year is used, bec

23、ause this eliminates problems with thedifferent month abbreviations used in different human lan-guages.3.1.6 dataset-originname of the organization, address,telephone number, electronic mail nodes, and names of indi-vidual contributors, including operator(s), and any other infor-mation as appropriat

24、e. This is where the dataset originated.3.1.7 dataset-ownername of the owner of a proprietarydataset. The person or organization named here is responsiblefor this fields accuracy. Copyrighted data should be indicatedhere.3.1.8 error-loginformation that serves as a log for failuresof any type, such a

25、s instrument control, data acquisition, dataprocessing or others.3.1.9 experiment-titleuser-readable, meaningful name forthe experiment or test that is given by the scientist.3.1.10 injection-date-time-stampindicates the absolutetime of sample injection relative to Greenwich Mean Time.Expressed as t

26、he synthetic datetime given in the form:YYYYMMDDhhmmss+- ffff. See dataset-date-time-stamp fordetails of the ISO standard definition of a date-time-stamp.3.1.11 languagesoptional list of natural (human) lan-guages and programming languages delineated for processingby language tools.3.1.11.1 ISO-639-

27、languageindicated a language symboland country code from Annex B and D of the ISO-639Standard.3.1.11.2 other-languageindicates the languages and dia-lect using a user-readable name; applies only for those lan-guages and dialects not covered by ISO 639 (such as program-ming language).3.1.12 Netcdf-re

28、visioncurrent revision level of theNetCDF data interchange system software being used for datatransfer.3.1.13 operator-namename of the person who ran theexperiment or test that generated the current dataset.3.1.14 post-test-program-namename of the program orsubroutine that is run after the analytica

29、l test is finished.3.1.15 pre-test-program-namename of the program orsubroutine that is run before the analytical test is finished.3.1.16 protocol-template-revisionrevision level of thetemplate being used by implementors. This needs to beincluded to tell users which revision of E 1947 should berefer

30、enced for the exact definitions of terms and data elementsused in a particular dataset.3.1.17 separation-experiment-typename of the separationexperiment type. Select one of the types shown in the follow-ing list. The full name should be spelled out, rather than justreferencing the number. This requi

31、rement is to increase thereadability of the datasets.TABLE 1 Administrative Information ClassNOTE 1Particular analytical information categories (C1, C2, C3, C4,or C5) are assigned to each data element under the Category column. Themeaning of this category assignment is explained in Section 5.NOTE 2T

32、he Required column indicates whether a data element isrequired, and if required, for which categories. For example, M1234indicates that that particular data element is required for any dataset thatincludes information from Category 1, 2, 3, or 4. M4 indicates that a dataelement is only required for

33、Category 4 datasets.NOTE 3Unless otherwise specified, data elements are generally re-corded to be their actual test values, instead of the nominal values thatwere used at the initiation of a test.Data Element Name Datatype Category Requireddataset-completeness string C1 M12345protocol-template-revis

34、ion string C1 M12345netcdf-revision string C1 M12345languages string C5 . . .administrative-comments string C1 or C2 . . .dataset-origin string C1 M5dataset-owner string C1 . . .dataset-date-time-stamp string C1 . . .injection-date-time-stamp string C1 M12345experiment-title string C1 . . .operator-

35、name string C1 M5separation-experiment-type spring C1 . . .company-method-name string C1 . . .company-method-id string C1 . . .pre-experiment-program-name string C5 . . .post-experiment-program-namestring C5 . . .source-file-reference string C5 M5error-log string C5 . . .E 1947 98 (2004)23.1.17.1 Di

36、scussionUsers are advised to be as specific aspossible, although for simplicity, users should at least put “gaschromatography” for GC or “liquid chromatography” for LC todifferentiate between these two most commonly used tech-niques.Separation Experiment TypesGas ChromatographyGas Liquid Chromatogra

37、phyGas Solid ChromatographyLiquid ChromatographyNormal Phase Liquid ChromatographyReversed Phase Liquid ChromatographyIon Exchange Liquid ChromatographySize Exclusion Liquid ChromatographyIon Pair Liquid ChromatographyOtherOther ChromatographySupercritical Fluid ChromatographyThin Layer Chromatograp

38、hyField Flow FractionationCapillary Zone Electrophoresis3.1.18 source-file-referenceadequate information to lo-cate the original dataset. This information makes the datasetself-referenced for easier viewing and provides internal docu-mentation for GLP-compliant systems.3.1.18.1 DiscussionThis data e

39、lement should include thecomplete filename, including node name of the computersystem. For UNIX this should include the full path name. ForVAX/VMS this should include the node-name, device-name,directory-name, and file-name. The version number of the file(if applicable) should also be included. For

40、personal computernetworks this needs to be the server name and directory path.3.1.18.2 DiscussionIf the source file was a library file,this data element should contain the library name and serialnumber of the dataset.3.2 Definitions for Sample-Description Information ClassThis information class is c

41、omprised of nominal informationabout the sample. This includes the sample preparation proce-dure description used before the test(s). In the future this classwill also need to contain much more chemical method andgood laboratory practice information. See Table 2.3.2.1 sample-amountsample amount used

42、 to prepare thetest material. The unit is milligrams.3.2.2 sample-iduser-assigned identifier of the sample.3.2.3 sample-id-commentsadditional comments about thesample identification information that are not specified by anyother sample-description data elements.3.2.4 sample-injection-volumevolume of

43、 sample injected,with a unit of microliters.3.2.5 sample-nameuser-assigned name of the sample.3.2.6 sample-typeindicated whether the sample is a stan-dard, unknown, control, or blank.3.3 Definitions for Detection-Method Information ClassThis information class holds the information needed to set upth

44、e detection system for an experiment. Data element namesassume a multi-channel system. The first implementationapplies to a single-channel system only. Table 3 shows only thecolumn headers for a detection method for a single sample.3.3.1 detection-method-commentsusers comments aboutdetector method t

45、hat is not contained in any other data element.3.3.2 detection-method-namename of this detection-method actually used. This name is included for archiving andretrieval purposes.3.3.3 detection-method-table-namename of this detectionmethod table. This name is global to this table. It is includedfor r

46、eference by the sequence information table and othertables.3.3.4 detector-maximum-valuemaximum output value ofthe detector as transformed by the analog-to-digital converter,given in detector-unit. In other words, it is the maximumpossible raw data value (which is not necessarily actualmaximum value

47、in the raw data array). It is required for scalingdata from the sending system to the receiving system.3.3.5 detector-minimum-valueminimum output value ofthe detector as transformed by the analog-to-digital converter,given in detector-unit. In other words, it is the minimumpossible raw data value (w

48、hich is not necessarily the actualminimum value in the raw data array). It is required for scalingdata to the receiving system.3.3.6 detector-nameuser-assigned name of the detectorused for this method. This should include a description of thedetector type, and the manufacturers model number. Thisinf

49、ormation is needed along with the channel name in order totrack data acquisition. For a single-channel system, channel-name is preferred to the detector-name, and should be used inthis data element.3.3.7 detector-unitunit of the raw data. Units may bedifferent for each of the detectors in a multichannel, multipledetector system.3.3.7.1 DiscussionData Scaling: Data arrays are accom-panied by the maximum and minimum values (detector_maxi-mum, detector_minimum, and detector_unit) that are possible.These can be used to scale values a