1、Designation: E 2077 00 (Reapproved 2005)Standard Specification forAnalytical Data Interchange Protocol for MassSpectrometric Data1This standard is issued under the fixed designation E 2077; the number immediately following the designation indicates the year oforiginal adoption or, in the case of rev
2、ision, 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 for massspectrometric data representation and a so
3、ftware vehicle toeffect the transfer of mass spectrometric data between instru-ment data systems. This specification provides a protocoldesigned to benefit users of analytical instruments and increaselaboratory productivity and efficiency.1.2 The protocol in this specification provides a standard-iz
4、ed format for the creation of raw data files, library spectrumfiles or results files. This standard format has the extension“.cdf” (derived from NetCDF). The contents of the file includetypical header information like instrument, sample, and acqui-sition method description, followed by raw, library
5、or pro-cessed data. Once data have been written or converted to thisprotocol, they can be read and processed by software packagesthat support the protocol.1.3 This specification does not provide for the storage ofdata acquired simultaneous to and integrated with the massspectrometric data, but on ot
6、her detectors; for example at-tached to the mass spectrometers liquid or gas chromato-graphic system. Related Specification E 1947 and Guide 1948describe the storage of 2-dimensional chromatographic data.1.4 The software transfer vehicle used for the protocol inthis specification is NetCDF, which wa
7、s developed by theUnidata Program and is funded by the Division ofAtmosphericSciences of the National Science Foundation.21.5 The protocol in this specification is intended to (1)transfer data between various vendors instrument systems, (2)provide Laboratory Information Management Systems (LIMS)comm
8、unications, (3) link data to document processing appli-cations, (4) link data to spreadsheet applications, and (5)archive analytical data, or a combination thereof. The protocolis a consistent, vendor independent data format that facilitatesthe analytical data interchange for these activities.1.6 Th
9、e protocol consists of:1.6.1 This specification on mass spectrometric data, whichgives the full definitions for each one of the generic massspectrometric data elements used in implementation of theprotocol. It defines the analytical information categories, whichare a convenient way for sorting analy
10、tical data elements tomake them easier to standardize.1.6.2 Guide E 2078 on mass spectrometric data, whichgives the full details on how to implement the content of theprotocol using the public-domain NetCDF data interchangesystem. It includes a brief introduction to using NetCDF anddescribes an API
11、(Application Programming Interface) that isintended to be incorporated into application programs to reador write NetCDF files. It is intended for software implemen-tors, not those wanting to understand the definitions of data ina mass spectrometric dataset.1.6.3 NetCDF Users Guide.2. Referenced Docu
12、ments2.1 ASTM Standards:3E 2078 Guide for Analytical Data Interchange Protocol forMass Spectrometric DataE 1947 Specification for Analytical Data Interchange Pro-tocol for Chromatographic DataE 1948 Guide for Analytical Data Interchange Protocol forChromatographic Data2.2 Other Standards:NetCDF User
13、s Guide4Occupational Safety and Health Administration (OSHA)Standards-29 CFR part 19105IEEE 4886IEEE -8026EIA - 23271This specification is under the jurisdiction of ASTM Committee E13 onMolecular Spectroscopy and Chromatography and is the direct responsibility ofSubcommittee E13.15 on Analytical Dat
14、a.Current edition approved Sept. 1, 2005. Published November 2005. Originallyapproved in 2000. Last previous edition approved in 2000 as E 2077 00.2For more information on the NetCDF standard, contact Unidata at www.uni-data.ucar.edu.3For referenced ASTM standards, visit the ASTM website, www.astm.o
15、rg, orcontact ASTM Customer Service at serviceastm.org. For Annual Book of ASTMStandards 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, Boulde
16、r, CO 80307-3000.5Available from Occupational Safety and Health Administration (OSHA), 200Constitution Ave., NW, Washington, DC 20210.6Available from Institute of Electrical and Electronics Engineers, Inc. (IEEE),445 Hoes Ln., P.O. Box 1331, Piscataway, NJ 08854-1331.7Available from Electronic Indus
17、tries Alliance (EIA), 2500 Wilson Blvd.,Arlington, VA 22201.1Copyright ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959, United States.2.3 ISO Standards:88601:1988 Data elements and interchange formats (Firstedition published 1988-06-15; with Technical Corrige
18、n-dum 1 published 1991-05-01)639: 1988 Code for the representation of names of lan-guages9000 Quality Management SystemsISO/IEC - 88023. Terminology3.1 Analytical Information ClassesThe Mass Spectrom-etry Information Model categorizes mass spectrometric infor-mation into a number of information “cla
19、sses.” There is not adirect mapping of these classes into the implementation cat-egories described further below. The implementation catego-ries describe the information hierarchy; the classes describe thecontents within the hierarchy. The model presented here onlypartially addresses these classes.
20、In particular, the last two(Processed Results and Component Quantitation Results) arenot described at all. Only Implementation Category 1 isrequired for compliance within this specification. Informationabout the other implementation categories is provided forhistorical interest. The classes defined
21、here are:3.1.1 Administrativeinformation for administrative track-ing of experiments.3.1.2 Instrument-IDinformation about the instrument thatgenerally does not change from experiment to experiment.3.1.3 Sample Descriptioninformation describing thesample and its history, handling and processing.3.1.4
22、 Test Methodall information used to generate the rawdata and processed results. This includes instrument control,detection, calibration, data processing and quantitation meth-ods.3.1.5 Raw Datathe data as stored in the data file, alongwith any parameters needed to describe it.3.1.6 Processed Results
23、processing information and val-ues derived from the raw data.3.1.7 Component Quantitation Resultsindividual quanti-tation results for components in a complex mixture.3.2 Definitions for Administrative Information ClassThese definitions are for those data elements that are imple-mented in the protoco
24、l. See Table 1.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 2The Required column indicates whether a
25、 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 Category 4 datasets.NOTE 3Unless other
26、wise 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.NOTE 4A table is not to be interpreted as a table of keywords. Thesoftware implementation is independent of the data element names usedhere, a
27、nd is in fact quite different. Likewise, the datatypes given are not animplementation representation, but a description of the form of the dataelement name. That is, a data element labeled as floating point may, forexample, be implemented as a double precision floating point number; inthis document,
28、 it is sufficient to note it as floating point without referenceto precision.Data Element Name Datatype Category Requireddataset-completeness string C1 M12345protocol-template-revision string C1 M12345netcdf-revision string C1 M12345languages string C1 or C5 . . .administrative-comments string C1 or
29、 C2 . . .dataset-origin string C1 M4dataset-owner string C1 . . .dataset-date-time-stamp string C1 M1234injection-date-time-stamp string C1 M1234experiment-title string C1 . . .experiment-cross-references string arrayn C3 or C4operator-name string C1 M4experiment-type string C1 or C4 . . .pre-experi
30、ment-program-name string C2 or C5 . . .post-experiment-program-name string C2 or C5 . . .number-of-times-processed integer C5number-of-times-calibrated integer C5calibration-history string arrayn C5source-file-reference string C5 M4source-file-format string C5source-file-date-time-stamp string C5 M4
31、external-file-references string arrayn C5error-log string C53.2.1 administrative-commentscomments about thedataset identification of the experiment. This free text field isfor anything in this information class that is not covered by theother data elements in this class.3.2.2 calibration-historyan a
32、udit trail of file names anddata sets which records the calibration history; used for GoodLaboratory Practice (GLP) compliance.3.2.3 dataset-completenessindicates which analytical in-formation categories are contained in the dataset. The stringshould exactly list the category values, as appropriate,
33、 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.8Available from ISO, 1 Rue de Varembe, Case Postale 56, CH 1211, Geneve,Switzerland.E 2077 00 (2005)23.2.4 dataset-
34、date-time-stampindicates the absolute timeof dataset creation relative to Greenwich Mean Time. Ex-pressed as the synthetic datetime given in the form:YYYYMMDDhhmmss6ffff.3.2.4.1 DiscussionThis is a synthesis of ISO 8601, whichcompensates for local time variations.3.2.4.2 DiscussionThe YYYYMMDDhhmmss
35、 expressesthe local time, and time differential factor (ffff) expresses thehours and minutes between local time and the CoordinatedUniversal Time (UTC or Greenwich Mean Time, as dissemi-nated by time signals), as defined in ISO 8601. The timedifferential factor (ffff) is represented by a four-digit
36、numberpreceded by a plus (+) or a minus () sign, indicating thenumber of hours and minutes that local time differs from theUTC. Local times vary throughout the world from UTC by asmuch as 1200 h (west of the Greenwich Meridian) and by asmuch as +1300 h (east of the Greenwich Meridian). When thetime
37、differential factor equals zero, this indicates a zero hour,zero minute, and zero second difference from Greenwich MeanTime.3.2.4.3 DiscussionAn example of a value for a datetimewould be: 1991,08,01,12:30:23-0500 or 19910801123023-0500. In human terms this is 23 s past 12:30 PM on August 1,1991 in N
38、ew York City. Note that the 0500 h is 5 full hourstime behind Greenwich Mean Time. The ISO standard permitsthe use of separators as shown, if they are required to facilitatehuman understanding. However, separators are not requiredand consequently shall not be used to separate date and time forinterc
39、hange among data processing systems.3.2.4.4 DiscussionThe numerical value for the month ofthe year is used, because this eliminates problems with thedifferent month abbreviations used in different human lan-guages.3.2.5 dataset-originname of the organization, address,telephone number, electronic mai
40、l nodes, and names of indi-vidual contributors, including operator(s), and any other infor-mation as appropriate. This is where the dataset originated.3.2.6 dataset-ownername of the owner of a proprietarydataset. The person or organization named here is responsiblefor this fields accuracy. Copyright
41、ed data should be indicatedhere.3.2.7 error-loginformation that serves as a log for failuresof any type, such as instrument control, data acquisition, dataprocessing or others.3.2.8 experiment-cross-referencesan array of stringswhich reference other related experiments.3.2.9 experiment-titleuser-rea
42、dable, meaningful name forthe experiment or test that is given by the scientist.3.2.10 experiment-typename of the type of data stored inthis file. Select one of the types in the following list.3.2.10.1 DiscussionThe valid types are:centroided mass spectruma data set containing centroided singleor mu
43、ltiple scan mass spectra. This includes selected ion monitoring/recording (SIM/SIR) data, represented as mass-intensity pairs. This isthe default.continuum mass spectruma data set containing single or multiplescan mass spectra in continuum (non-centroided or profile) form. Scansare represented as ma
44、ss-intensity pairs, whether incrementally spacedor not.library mass spectruma data set consisting of one or more spectraderived from a spectral library. This is distinguished from an experi-mental mass spectral data set in that each spectrum in the library set hasassociated chemical identification a
45、nd other information.3.2.10.2 DiscussionA required Raw Data Informationparameter, the number of scans, is used to define the shape ofthe data in the file, that is, to differentiate between single andmultiple spectrum files.Another parameter, the scan number, isused to determine whether multiple scan
46、 files have an order orrelatedness between scans.3.2.10.3 DiscussionSome instruments are capable ofmixed mode data acquisition, for example, alternating positive/negative EI (Electron Ionisation) or CI (Chemical Ionisation)scans. In order to keep this interchange standard as simple aspossible, each
47、scan mode must be treated as a separate dataset regardless of how the data are actually stored in the sourcedata file. Alternating positive/negative EI data, for example,will generate two interchange files (possibly simultaneously,depending on the implementation); one for the positive EIscans and on
48、e for the negative EI scans. These files may bemade mutually cross-referential using their “external-file-references” fields.3.2.11 external-file-referencesan array of strings listingfile names referred to from within the raw data file.These couldinclude, for example, tune parameter, method, calibra
49、tion,reference, sequence, or other files. NetCDF files produced inparallel (such as paired files containing alternating EI/CI scans)should be cross-referenced here.3.2.12 injection-date-time-stampindicates the absolutetime of sample injection relative to Greenwich Mean Time.Expressed as the synthetic datetime given in the form:YYYYMMDDhhmmss 6ffff. See dataset-date-time-stamp fordetails of the ISO standard definition of a date-time-stamp.3.2.13 languagesoptional list of natural (human) lan-guages and programming languages delineated fo
