ASTM E2077-00(2016)

This international standard was developed in accordance with internationally recognized principles on standardization established in the Decision on Principles for the
Development of International Standards, Guides and Recommendations issued by the World Trade Organization Technical Barriers to Trade (TBT) Committee.
Designation: E2077 −00 (Reapproved 2016)
Standard Specification for
Analytical Data Interchange Protocol for Mass
Spectrometric Data
This standard is issued under the fixed designation E2077; the number immediately following the designation indicates the year of
original adoption or, in the case of revision, the year of last revision.Anumber in parentheses indicates the year of last reapproval.A
superscript epsilon (´) indicates an editorial change since the last revision or reapproval.
1. Scope is a consistent, vendor independent data format that facilitates
the analytical data interchange for these activities.
1.1 Thisspecificationcoversastandardizedformatformass
1.6 The protocol consists of:
spectrometric data representation and a software vehicle to
1.6.1 This specification on mass spectrometric data, which
effect the transfer of mass spectrometric data between instru-
gives the full definitions for each one of the generic mass
ment data systems. This specification provides a protocol
spectrometric data elements used in implementation of the
designedtobenefitusersofanalyticalinstrumentsandincrease
protocol.Itdefinestheanalyticalinformationcategories,which
laboratory productivity and efficiency.
are a convenient way for sorting analytical data elements to
1.2 The protocol in this specification provides a standard-
make them easier to standardize.
ized format for the creation of raw data files, library spectrum
1.6.2 GuideE2078onmassspectrometricdata,whichgives
files or results files. This standard format has the extension
thefulldetailsonhowtoimplementthecontentoftheprotocol
“.cdf” (derived from NetCDF).The contents of the file include
using the public-domain NetCDF data interchange system. It
typical header information like instrument, sample, and acqui-
includesabriefintroductiontousingNetCDFanddescribesan
sition method description, followed by raw, library or pro-
API(ApplicationProgrammingInterface)thatisintendedtobe
cessed data. Once data have been written or converted to this
incorporated into application programs to read or write
protocol,theycanbereadandprocessedbysoftwarepackages
NetCDF files. It is intended for software implementors, not
that support the protocol.
those wanting to understand the definitions of data in a mass
1.3 This specification does not provide for the storage of
spectrometric dataset.
data acquired simultaneous to and integrated with the mass
1.6.3 NetCDF Users Guide.
spectrometric data, but on other detectors; for example at-
tached to the mass spectrometer’s liquid or gas chromato-
2. Referenced Documents
graphicsystem.RelatedSpecificationE1947andGuideE1948
2.1 ASTM Standards:
describe the storage of 2-dimensional chromatographic data.
E1947Specification for Analytical Data Interchange Proto-
1.4 The software transfer vehicle used for the protocol in
col for Chromatographic Data
this specification is NetCDF, which was developed by the
E1948Guide for Analytical Data Interchange Protocol for
UnidataProgramandisfundedbytheDivisionofAtmospheric
Chromatographic Data
Sciences of the National Science Foundation.
E2078Guide for Analytical Data Interchange Protocol for
Mass Spectrometric Data
1.5 The protocol in this specification is intended to (1)
transferdatabetweenvariousvendors’instrumentsystems,(2) 2.2 Other Standards:
provideLaboratoryInformationManagementSystems(LIMS) EIA 232
IEEE 488
communications, (3) link data to document processing
applications, (4) link data to spreadsheet applications, and (5) IEEE 802
archive analytical data, or a combination thereof.The protocol Occupational Safety and Health Administration (OSHA)
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 Separation Science 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, 2016. Published May 2016. Originally the ASTM website.
approved in 2000. Last previous edition approved in 2010 as E2077–00 (2010). Available from Electronic Industries Alliance (EIA), 2500 Wilson Blvd.,
DOI: 10.1520/E2077-00R16. Arlington, VA 22201.
2 5
For more information on the NetCDF standard, contact Unidata at www.uni- Available from Institute of Electrical and Electronics Engineers, Inc. (IEEE),
data.ucar.edu. 445 Hoes Ln., Piscataway, NJ 08854-4141, http://www.ieee.org.
Copyright © ASTM International, 100 Barr Harbor Drive, PO Box C700, West Conshohocken, PA 19428-2959. United States
E2077 − 00 (2016)
TABLE 1 Administrative Information Class
Standards-29 CFR part 1910
NetCDFUser’s Guide
NOTE 1—Particular analytical information categories (C1, C2, C3, C4,
8 or C5) are assigned to each data element under the Category column.The
2.3 ISO Standards:
meaning of this category assignment is explained in Section 5.
ISO 639:1988Code for the representation of names of
NOTE 2—The Required column indicates whether a data element is
languages
required, and if required, for which categories. For example, M1234
ISO8601:1988Dataelementsandinterchangeformats(First
indicates that that particular data element is required for any dataset that
edition published 1988-06-15; with Technical Corrigen-
includes information from Category 1, 2, 3, or 4. M4 indicates that a data
element is only required for Category 4 datasets.
dum 1 published 1991-05-01)
ISO 9000Quality Management Systems
NOTE 3—Unless otherwise specified, data elements are generally
ISO/IEC 8802 recorded to be their actual test values, instead of the nominal values that
were used at the initiation of a test.
3. Terminology
NOTE 4—A table is not to be interpreted as a table of keywords. The
software implementation is independent of the data element names used
3.1 Analytical Information Classes—The Mass Spectrom-
here,andisinfactquitedifferent.Likewise,thedatatypesgivenarenotan
etry Information Model categorizes mass spectrometric infor- implementation representation, but a description of the form of the data
element name. That is, a data element labeled as floating point may, for
mation into a number of information “classes.” There is not a
example, be implemented as a double precision floating point number; in
direct mapping of these classes into the implementation cat-
this document, it is sufficient to note it as floating point without reference
egories described further below. The implementation catego-
to precision.
riesdescribetheinformationhierarchy;theclassesdescribethe
Data Element Name Datatype Category Required
contents within the hierarchy. The model presented here only
dataset-completeness string C1 M12345
protocol-template-revision string C1 M12345
partially addresses these classes. In particular, the last two
netcdf-revision string C1 M12345
(Processed Results and Component Quantitation Results) are
languages string C1 or C5 . . .
administrative-comments string C1 or C2 . . .
not described at all. Only Implementation Category 1 is
dataset-origin string C1 M4
required for compliance within this specification. Information
dataset-owner string C1 . . .
about the other implementation categories is provided for
dataset-date-time-stamp string C1 M1234
injection-date-time-stamp string C1 M1234
historical interest. The classes defined here are:
experiment-title string C1 . . .
experiment-cross-references string array[n] C3 or C4
3.1.1 Administrative—information for administrative track-
operator-name string C1 M4
ing of experiments.
experiment-type string C1 or C4 . . .
pre-experiment-program-name string C2 or C5 . . .
3.1.2 Instrument-ID—information about the instrument that
post-experiment-program-name string C2 or C5 . . .
generally does not change from experiment to experiment.
number-of-times-processed integer C5
number-of-times-calibrated integer C5
3.1.3 Sample Description—information describing the
calibration-history string array[n] C5
source-file-reference string C5 M4
sample and its history, handling and processing.
source-file-format string C5
source-file-date-time-stamp string C5 M4
3.1.4 Test Method—allinformationusedtogeneratetheraw
external-file-references string array[n] C5
data and processed results. This includes instrument control,
error-log string C5
detection, calibration, data processing and quantitation meth-
3.2.1 administrative-comments—comments about the data-
ods.
set identification of the experiment. This free text field is for
3.1.5 Raw Data—the data as stored in the data file, along anything in this information class that is not covered by the
other data elements in this class.
with any parameters needed to describe it.
3.2.2 calibration-history—an audit trail of file names and
3.1.6 Processed Results—processinginformationandvalues
data sets which records the calibration history; used for Good
derived from the raw data.
Laboratory Practice (GLP) compliance.
3.1.7 Component Quantitation Results—individual quanti-
3.2.3 dataset-completeness—indicates which analytical in-
tation results for components in a complex mixture.
formation categories are contained in the dataset. The string
3.2 Definitions for Administrative Information Class—
shouldexactlylistthecategoryvalues,asappropriate,asoneor
These definitions are for those data elements that are imple-
more of the following “C1+C2+C3+C4+C5,” in a string
mented in the protocol. See Table 1.
separated by plus (+) signs.This data element is used to check
for completeness of the analytical dataset being transferred.
3.2.4 dataset-date-time-stamp—indicates the absolute time
Available from Occupational Safety and Health Administration (OSHA), 200
of dataset creation relative to Greenwich Mean Time. Ex-
Constitution Ave., Washington, DC 20210, http://www.osha.gov.
7 pressed as the synthetic datetime given in the form:
Available from Russell K. Rew, Unidata Program Center, University Corpora-
tion for Atmospheric Research, P.O. Box 3000, Boulder, CO 80307-3000, http:// YYYYMMDDhhmmss6ffff.
www.unidata.ucar.edu/.
3.2.4.1 Discussion—This is a synthesis of ISO 8601:1988,
Available from International Organization for Standardization (ISO), ISO
which compensates for local time variations.
Central Secretariat, BIBC II, Chemin de Blandonnet 8, CP 401, 1214 Vernier,
Geneva, Switzerland, http://www.iso.org. 3.2.4.2 Discussion—The YYYYMMDDhhmmss expresses
E2077 − 00 (2016)
the local time, and time differential factor (ffff) expresses the 3.2.10.2 Discussion—A required Raw Data Information
hours and minutes between local time and the Coordinated parameter, the number of scans, is used to define the shape of
Universal Time (UTC or Greenwich Mean Time, as dissemi- the data in the file, that is, to differentiate between single and
nated by time signals), as defined in ISO 8601:1988. The time multiplespectrumfiles.Anotherparameter,thescannumber,is
differential factor (ffff) is represented by a four-digit number used to determine whether multiple scan files have an order or
preceded by a plus (+) or a minus (−) sign, indicating the relatedness between scans.
number of hours and minutes that local time differs from the
3.2.10.3 Discussion—Some instruments are capable of
UTC. Local times vary throughout the world from UTC by as
mixedmodedataacquisition,forexample,alternatingpositive/
much as −1200 h (west of the Greenwich Meridian) and by as
negative EI (Electron Ionisation) or CI (Chemical Ionisation)
much as +1300 h (east of the Greenwich Meridian). When the
scans. In order to keep this interchange standard as simple as
time differential factor equals zero, this indicates a zero hour,
possible, each scan mode must be treated as a separate data
zerominute,andzeroseconddifferencefromGreenwichMean
set regardless of how the data are actually stored in the source
Time.
data file. Alternating positive/negative EI data, for example,
3.2.4.3 Discussion—An example of a value for a datetime
will generate two interchange files (possibly simultaneously,
would be: 1991,08,01,12:30:23-0500 or 19910801123023-
depending on the implementation); one for the positive EI
0500. In human terms this is 23 s past 12:30 PM onAugust 1,
scans and one for the negative EI scans. These files may be
1991 in New York City. Note that the −0500 h is 5 full hours
made mutually cross-referential using their “external-file-
time behind Greenwich MeanTime.The ISO standard permits
references” fields.
theuseofseparatorsasshown,iftheyarerequiredtofacilitate
3.2.11 external-file-references—an array of strings listing
human understanding. However, separators are not required
filenamesreferredtofromwithintherawdatafile.Thesecould
andconsequentlyshallnotbeusedtoseparatedateandtimefor
include, for example, tune parameter, method, calibration,
interchange among data processing systems.
reference, sequence, or other files. NetCDF files produced in
3.2.4.4 Discussion—The numerical value for the month of
parallel(suchaspairedfilescontainingalternatingEI/CIscans)
the year is used, because this eliminates problems with the
should be cross-referenced here.
different month abbreviations used in different human lan-
3.2.12 injection-date-time-stamp—indicates the absolute
guages.
time of sample injection relative to Greenwich Mean Time.
3.2.5 dataset-origin—name of the organization, address,
Expressed as the synthetic datetime given in the form:
telephone number, electronic mail nodes, and names of indi-
YYYYMMDDhhmmss 6ffff. See dataset-date-time-stamp for
vidual contributors, including operator(s), and any other infor-
details of the ISO standard definition of a date-time-stamp.
mation as appropriate. This is where the dataset originated.
3.2.13 languages—optional list of natural (human) lan-
3.2.6 dataset-owner—name of the owner of a proprietary
guages and programming languages delineated for processing
dataset. The person or organization named here is responsible
by language tools.
for this field’s accuracy. Copyrighted data should be indicated
here.
3.2.13.1 ISO-639-language—indicates a language symbol
and country code from Annex B and D of ISO 639:1988.
3.2.7 error-log—informationthatservesasalogforfailures
of any type, such as instrument control, data acquisition, data
3.2.13.2 other-language—indicates the languages and dia-
processing or others.
lect using a user-readable name; applies only for those lan-
3.2.8 experiment-cross-references—an array of strings
guages and dialects not covered by ISO 639:1988 (such as
which reference other related experiments.
programming language).
3.2.9 experiment-title—user-readable, meaningful name for
3.2.14 netcdf-revision—current revision level of the
the experiment or test that is given by the scientist.
NetCDF data interchange system software being used for data
transfer.
3.2.10 experiment-type—name of the type of data stored in
this file. Select one of the types in the following list.
3.2.15 number-of-times-calibrated—also for GLP
3.2.10.1 Discussion—The valid types are:
compliance, a count of the number of times the data were
centroided mass spectrum—a data set containing cen-
calibrated before yielding the final results.
troided single or multiple scan mass spectra. This includes
3.2.16 number-of-times-processed—for GLP compliance,a
selected ion monitoring/recording (SIM/SIR) data, repre-
count of the number of times the data were processed to yield
sented as mass-intensity pairs. This is the default.
the final results recorded in this file. An audit trail of the file
continuum mass spectrum—adatasetcontainingsingleor
names of previous processing must be provided.
multiple scan mass spectra in continuum (non-centroided or
profile) form. Scans are represented as mass-intensity pairs,
3.2.17 operator-name—name of the person who ran the
whether incrementally spaced or not.
equipment, which acquired the current dataset.
library mass spectrum—a data set consisting of one or
3.2.18 post-experiment-program-name—name(s) of any
more spectra derived from a spectral library. This is distin-
program(s) used to process raw data after acquisition.
guished from an experimental mass spectral data set in that
each spectrum in the library set has associated chemical 3.2.19 pre-experiment-program name—name(s) of any pro-
identification and other information. gram(s) run prior to the start of acquisition.
E2077 − 00 (2016)
3.2.20 protocol-template-revision—revision level of the data were acquired. This data element name applies only to
template being used by implementers. This needs to be non-data system instrument components. This becomes an
included to tell users which revision of E207 should be ImplementationCategory2fieldwhentherevisionlevelaffects
referenced for the exact definitions of terms and data elements the data acquisition, processing, or results. An example might
used in a particular dataset; for example “1.0.” be the revision level of a read-only memory (ROM) chip
contained on an imbedded controller board.
3.2.21 source-file-date-time-stamp—the date and time at
which the source file was created.This has the same format as 3.3.3 instrument-component-id—the laboratory’s identifica-
described above for the “experiment-date-time-stamp” field. tion code for the instrument component; this might be an
internal inventory control number.
3.2.22 source-file-format—a string which describes the for-
mat of the data file used to produce the interchange file, for 3.3.4 instrument-component-id-comments—any free-form
example: “HP ChemStation,” “VG Opus I,” “Finnigan comments not covered in one of the other fields.
INCOS,” etc.
3.3.5 instrument-component-manufacturer—thenameofthe
3.2.23 source-file-reference—adequateinformationtolocate manufacturer of the instrument component. Version 1.0 does
the original dataset. This information makes the dataset self-
not specify an enumerated list; vendor implementations of the
referenced for easier viewing and provides internal documen- specification are expected to standardize on a convention.
tation for GLP-compliant systems.
3.3.6 instrument-component-model-number—the model
3.2.23.1 Discussion—This data element should include the
number or name, or both, used by the manufacturer to identify
complete filename, including node name of the computer
the instrument component.
system. For UNIX this should include the full path name. For
3.3.7 instrument-component-name—the generic descriptive
VAX/VMS this should include the node-name, device-name,
name of the instrument component. Version 1.0 does not
directory-name, and file-name. The version number of the file
specify an enumerated list of component names, but a future
(if applicable) should also be included. For personal computer
version may. For example: “gas chromatograph,” “data
networks this needs to be the server name and directory path.
system,” “GC column,” “MS core.”
3.2.23.2 Discussion—Ifthesourcefilewasalibraryfile,this
3.3.8 instrument-component-number—provides an index
dataelementshouldcontainthelibrarynameandserialnumber
number for the particular instrument component being identi-
of the dataset.
fied. Note that the total number of instrument components is
3.3 Definitions for Instrument-ID Information Class—This
implicit,andthereforeinstrumentcomponentsmustbesequen-
class contains the generally experiment-independent informa-
tially numbered, beginning with zero.
tion describing the instrument(s) on which the experiment was
3.3.9 instrument-component-serial-number—the manufac-
performed. Because each subcomponent of an instrument may
turer’s serial number, if any, for the instrument component.
requireseparateidentification,the“instrument-component-.”
data element names in Table 2 should be interpreted as
3.3.10 instrument-component-software-version—the revi-
occurring once for each identified component. Not all data
sion level of the instrument component software (if any) when
element names may be relevant for each component.
thedatawereacquired.Thisdataelementnameappliesonlyto
TABLE 2 Instrument ID Information Class
non-data system instrument components. This becomes an
Data Element Name Datatype Category Required
ImplementationCategory2fieldwhentherevisionlevelaffects
instrument-component-number integer C5 M5
the data acquisition, processing, or results. An example might
instrument-component-name string C5 M5
be a software program for chromatograph run control down-
instrument-component-id string C5 M5
instrument- string C4 or C5 M5 loaded from a host data system.
component- manufacturer
3.3.11 operating-system-revision—the name and revision
instrument-component- string C4 or C5 M5
model- number
level of the data system’s operating system software (if any)
instrument-component- string C5 M5
when the data were acquired and processed.This data element
serial- number
name applies only to data system instrument components, of
instrument-component- string C5 M5
id- comments
which there might be more than one for hyphenated instru-
instrument-component- string C2 or C5 M5
ments. Required for GLP compliance.
software- version
instrument-component- string C2 or C5 M5
3.4 Definition for Sample Description Information Class—
firmware- version
This class contains mostly comment-style information con-
operating-system-revision string C5 M5
application-software-revision string C5 M5 cerning the sample itself, and is intended to be used for
minimal GLP compliance. As this standard matures, more
3.3.1 application-software-revision—the name, revision
explicit chemical method information may be included here.
level, and (optionally, if different from the component manu-
See Table 3.
facturer)manufacturerofeachsoftwaremodule(ifany)usedin
TABLE 3 Sample-Description Information Class
acquisition and processing of the data by the data system.This
Date Element Name Datatype Category Required
data element name applies only to data system instrument
Sample-owner string C5
components. Required for GLP compliance.
sample-receipt-date-time-stamp string C5
internal-sample-id string C1
3.3.2 instrument-component-firmware-version—therevision
external-sample-id string C5
level of the instrument component firmware (if any) when the
E2077 − 00 (2016)
TABLE 3 Continued
Sample State
Date Element Name Datatype Category Required
solid
sampling-procedure-name string C5
liquid
Sample-preparation-procedure string C4
gas
Sample-state string C4
supercritical fluid
Sample-matrix string C4
plasma
Sample-storage-information string C5
other state
Sample-disposal-information string C5
Sample-history string C5
3.4.14 sample-storage-information—a description of the
Sample-preparation-comments string C5
storage conditions for the sample, which includes the storage
Sample-id-comments string C5
location. This is for OSHA compliance.
manual-handling-precautions string C5
3.5 Definitions for Test Method Information Class—This
3.4.1 external-sample-id—the number or code assigned to
the sample by the submitter or submitter’s organization. class contains the information required to reconstruct the
sampling and acquisition of the raw data once the sample has
3.4.2 internal-sample-id—the number or code used to iden-
been prepared for analysis. See Table 4.
tifythesamplewithinthemassspectrometrylaboratoryorina
LIMS used by the laboratory.
NOTE 1—None of these data elements are required to be present in the
file; where the data element is important to the interpretation of the raw
3.4.3 manual-handling-precautions—any safety issues
data but is not present, a default value is assumed. The default value for
which are of concern when the sample is manually handled.
a data element is given in boldface type where it is defined.
3.4.3.1 Discussion—A future version of this interchange TABLE 4 Test Method Information Class
specification, which deals more fully with GLP, will likely be
Data Element Name Datatype Category Required
expanded to address other sample management issues. separation-experiment-type string C1
mass-spectrometer-inlet string C1
3.4.4 sample-disposal-information—a description of the
mass-spectrometer- float C1
disposal procedure for the sample (also in accord with the inlet- temperature
ionization-mode string C1
United States Department of Labor Occupational Safety and
ionization-polarity string C1
Health Administration (OSHA) regulations).
electron-energy float C1
laser-wavelength float C1
3.4.5 sample-history—a description of the history of this
reagent-gas string C1
particular sample, including any special handling, treatments,
reagent-gas-pressure float C1
FAB-type string C1
etc. to distinguish it from others from the same batch.
FAB-matrix string C1
3.4.6 sample-id-comments—any comments not covered source-temperature float C1
filament-current float C1
elsewhere. This might include laboratory notebook references,
emission-current float C1
etc.
accelerating-potential float C1
detector-type string C1
3.4.7 sample-matrix—a string describing the natural matrix
detector-potential float C1
from which the sample was selected. In a future revision, this
detector-entrance-potential float C1
resolution-type string C1
field will be made an enumerated set.
resolution-method string C1
3.4.8 sample-owner—the name of the sample owner or scan-function string C1
scan-direction string C1
submitter. This may be different from the data set owner.
scan-law string C1
scan-time float C1
3.4.9 sample-preparation-comments—any comments con-
mass-calibration-file-name string C1
cerning preparation not covered in other fields.
external-reference-file-name string C1
instrument-reference-file-name string C1
3.4.10 sample-preparation-procedure—atextualdescription
instrument-parameter-comments string C1
of the procedure used to prepare the sample for analysis.
3.5.1 accelerating-potential—this field specifies the accel-
3.4.11 sampling-procedure-name—the name of the proce-
erating potential in volts.
dureusedtoselectasamplefromitsnatural(bulk)matrix.For
3.5.2 detector-entrance-potential—for detectors in which it
example: “supercritical fluid extraction.” This will be made a
is appropriate, this field specifies the (signed) potential at the
formal set of choices in a future revision.
entrance to the detector relative to system ground, in volts.
3.4.12 sample-receipt-date-time-stamp—the date and time
3.5.3 detector-potential—for detectors in which it is
the sample was received in the laboratory or submitted for
appropriate,thisfieldspecifiesthe(signed)potentialacrossthe
analysis.The ISO 8601:1988 format is used for this field.This
detector, in volts. Examples include electron multipliers and
date and time is usually earlier than the data set date/time
conversion dynodes.
stamp, and may be important when analysis of a sample must
3.5.4 detector-type—this specifies the detection method
occur within a specified period after receipt.
used, and is chosen from the following set.
3.4.13 sample-state—astringfield,specifiedasoneofthese Detector Type
choices:
E2077 − 00 (2016)
3.5.15 laser-wavelength—this field is relevant for laser des-
electron multiplier
photomultiplier
orption ionization, and contains the laser wavelength in nano-
Focal plane array
meters.
faraday cup
conversion dynode electron multiplier 3.5.16 mass-calibration-file-name—this field gives the
conversion dynode photomultiplier
name of the external file which contains the voltage to mass,
multi-collector
time to mass, or other mass calibration data.
other detector
3.5.17 mass-spectrometer-inlet—this field describes the
3.5.5 electron-energy—this field is relevant for electron
sample introduction interface. It has a string value, from the
impact ionization mode, and contains the electron energy in
set:
volts.
Mass Spectrometer Inlet
3.5.6 emission-current—this field gives the filament emis-
sion current in microamps.This is also relevant principally for
membrane separator
capillary direct
EI and CI ionization.
open split
3.5.7 external-reference-file-name—this field specifies the
jet separator
nameofanexternalfilewhichcontainsthereferencespectrum
direct inlet probe
septum
of the material used as an external mass calibrant.
particle beam
3.5.8 FAB-matrix—this field specifies the fast atom bom-
reservoir
bardment (FAB) matrix used, if any, for the FAB experiment moving belt
atmospheric pressure chemical ionization
type.
flow injection analysis
3.5.9 FAB-type—this field is relevant for fast atom
electrospray inlet
infusion
bombardment, and specifies the atom or neutral used in the
thermospray inlet
bombardment gun.
other probe inlet
3.5.10 filament-current—this field gives the filament input other inlet
current in amps. This is primarily relevant for EI and CI
Electrospray includes ion spray, and is used to describe both
ionization modes.
the inlet as well as the ionization technique.
3.5.11 instrument-parameter-comments—this is a catch-all
3.5.18 mass-spectrometer-inlet-temperature—this field
field; it might contain instrument tuning parameters, vacuum
specifies the temperature of the spectrometer inlet, if
systempressures,oranyotherparameterwhichmightbeofuse
appropriate, in degrees centigrade.
in reconstructing the acquisition which is not covered above.
3.5.19 reagent-gas—this field is relevant for chemical ion-
As this specification is made more GLP-compliant in later
ization mode, and specifies the CI reagent gas.
versions,additionalformalfieldsmaybedefinedwhichcontain
3.5.20 reagent-gas-pressure—in CI mode, this specifies the
information on such instrument parameters.
pressure of the CI reagent gas. Units will be agreed upon as
3.5.12 internal-reference-file-name—this field specifies the
part of the implementation.
nameofanexternalfilewhichcontainsthereferencespectrum
3.5.21 resolution-method—specifies the method for deter-
of the material used as an internal calibrant.
mining spectrometer resolution. For example: “10% peak
3.5.13 ionization-mode—this field describes the technique
valley,” “50% peak height,” “90% peak height.”
used to ionize the sample. It is also a string, chosen from the
3.5.22 resolution-type—this field specifies the type of in-
following set. Only one ionization mode is supported per
strument resolution: constant over the mass range or propor-
interchange file.
tional to mass. It is chosen from the set that follows. See the
Ionization Method
description of resolution,inthe Raw Data Per-Scan Informa-
tion section, (3.8) that follows.
electron impact
chemical ionization
Resolution Type
fast atom bombardment
field desorption
constant
field ionization
proportional
electrospray ionization
thermospray ionization 3.5.23 scan-direction—this field specifies the direction in
atmospheric pressure chemical ionization
which the mass range was scanned during acquisition and is
plasma desorption
chosen from the following set. It is not necessarily the same
laser desorption
spark ionization direction in which masses are recorded in the interchange
thermal ionization
file. Masses are always recorded in ascending order in the
other ionization
interchange file.
3.5.14 ionization-polarity—this field describes the polarity
Scan Direction
of the detected ions and is chosen from the set that follows.
up
Only one ionization polarity is supported per interchange
down
file.
other direction
Ionization Polarity
3.5.24 scan-function—a string specifying an entry from the
positive
following set. Only two scan functions are specifically identi-
negative
fied in this version. The mass scan function implies full mass
E2077 − 00 (2016)
TABLE 5 Continued
range recording. Selected ion detection is known by various
Data Element Name Datatype Category Required
names: selected ion monitoring, selected ion recording, mul-
A
tiple ion detection, etc. intensity-axis-scale-factor float C1 (M1)
A
intensity-axis-offset float C1 (M1)
Scan Function
mass-axis-units string C1
time-axis-units string C1
mass scan
intensity-axis-units string C1
selected ion detection
total-intensity-units string C1
other function
A
mass-axis-data-format string C1 (M1)
A
time-axis-data-format string C1 (M1)
3.5.25 scan-law—this field specifies the mass scan law as a
intensity-axis-data-format string C1
string chosen from the following set:
mass-axis-label string C1
time-axis-label string C1
Scan Law
intensity-axis-label string C1
A
mass-axis-global-range float array[2] C1 (M1)
linear
A
time-axis-global-range float array[2] C1 (M1)
exponential
intensity-axis-global-range float array[2] C1
quadratic
calibrated-mass-range float array[2] C1
other law
A
actual-run-time-length float C1 (M1)
3.5.26 scan-time—Specifies the time, in seconds, required A
actual-delay-time float C1 (M1)
A
uniform-sampling-flag boolean C1 (M1)
to complete one scan of the mass range. This field may not be
raw-data-global-comments string C1
aspreciseasthe“scanduration”fieldaccompanyingeachscan.
A
These fields are required if mass and time data are present.
3.5.27 separation-experiment-type—a separation experi-
ment performed as an integral part of the sample introduction
3.7.1 actual-run-time-length—this field contains the run
isspecifiedhere.Onefromthefollowingsetshouldbechosen:
time,inseconds,betweenthestartoftheexperimenttotheend.
Separation Experiment Type
For chromatography/MS experiments, for example, this is the
time between the injection and the acquisition of the last scan
gas-liquid chromatography
gas-solid chromatography in the data set.
normal phase liquid chromatography
reverse phase liquid chromatography 3.7.2 actual-delay-time—this field contains the time in sec-
ion exchange liquid chromatography
onds between the start of the experiment (for example, the
size exclusion liquid chromatography
injection) and the start of scan acquisition. Actual delay time
ion pair liquid chromatography
other liquid chromatography
plus sampling period should result in the actual run time
supercritical fluid chromatography
length.
thin layer chromatography
field flow fractionation
3.7.3 calibrated-mass-range—this field contains the mass
capillary zone electrophoresis
range (in low mass, high mass order) over which mass axis
other chromatography
no chromatography
calibration is valid.
3.5.28 source-temperature—this field gives the temperature
3.7.4 intensity-axis-data-format—thisfieldspecifiesthefor-
of the source in degrees centigrade.
mat (data type) of the ordinate values as recorded in this file.
3.6 Raw Data Information Classes—These classes contain Thesametableasformassaxisdataformatisused.Bydefault,
information generated during the acquisition of the raw data. long format is assumed.
The parameters are used in the interpretation and further
3.7.4.1 Discussion—The ability to choose the data format
processingoftherawdata.TheRawDataClasseshaveseveral
for abscissa and ordinate permits the construction of an
parts: a global part, which contains information relevant to all
exchange file tailored to the size of the data it contains. For
the scans in a data set; one or more raw data per-scan parts,
example,nominalmasslow-massdatamightbemosteconomi-
each of which contains information relevant to a particular
cally stored in 16-bit integer format, while accurate mass
scan; and for library data, one or more library data per-scan
high-mass data might require the precision of full 64-bit
parts which occur together with a raw data per-scan part and
floating point numbers. These flags guide the exchange file
which contain additional information associated with the
access software to use the proper function to retrieve the raw
library entry. The specification supports both mass and time
data.
axis data (either separately or in combination); if both data are
3.7.5 intensity-axis-global-range—this field contains the
supplied, it is assumed that the mass axis has been mass-
maximumrangeoftheintensityaxisdatainlowintensity,high
measured from the time data.
intensity order.
3.7 Raw Data Global Information Class—This class con-
tains information relevant to all scans in a data set. See Table
3.7.6 intensity-axis-label—thisfieldcontainsthestringused
5. to label the intensity axis when plotting file data.
TABLE 5 Raw Data Global Information Class
3.7.7 intensity-axis-offset—this specifies a constant quantity
Data Element Name Datatype Category Required
(in raw data intensity units) which is added to the intensity
number-of-scans integer C1 M1
values as recorded in this file to obtain the actual intensity
starting-scan-number integer C1
valuesasacquired.Theintensityoffsetisaddedtotheintensity
number-of-scan-groups integer C1
A
mass-axis-scale-factor float C1 (M1)
value after the scaling factor is applied. The default intensity
A
time-axis-scale-factor float C1 (M1)
axis offset is 0.0.
E2077 − 00 (2016)
3.7.8 intensity-axis-scale-factor—this specifies a scaling 3.7.18 starting-scan-number—in the case where the source
factor to be applied to the intensity axis data. The raw data data file is only partially converted into interchange format,
intensity values as recorded in this file are multiplied by this this specifies the index of the starting scan (relative to the
factor to yield the actual intensity values as acquired. The source data file) of the first scan in the interchange file. By
default intensity axis scaling factor is 1.0. default, it is assumed that the first scan in the interchange file
corresponds to the first scan in the source data file.
3.7.9 intensity-axis-units—this field specifies the units for
the raw data intensity axis values and is chosen from the 3.7.19 time-axis-data-format—thisfiledspecifiestheformat
following set. The default is “arbitrary units” (unitless). (data type) of the time axis values as recorded in this file. The
choices are the same as those for mass-axis-data-format. By
Intensity Axis Units
default, short format is assumed.
arbitrary units
3.7.20 time-axis-global-range—thisfieldcontainsthemaxi-
counts per second
total counts
mum range of the time axis data in start time, stop time order.
volts
Although scan range may vary on a scan-by-scan basis, some
current
data systems require advance knowledge of the maximum
other units
expected time axis range in order to properly assemble mass
3.7.10 mass-axis-data-format—this field specifies the for-
data. This field is required if time axis data are present.
mat (data type) of the mass axis values as recorded in this file.
It is a string name from the following table of data types. The
3.7.21 time-axis-label—this field contains the string used to
16-bit integer short format is assumed by default.
label the time axis when plotting the file data.
Name Data Format
3.7.22 time-axis-scale-factor—this specifies a scaling factor
tobeappliedtothetimeaxisdata.Therawdatatimevaluesas
short 16-bit signed integer
recorded in this file are multiplied by this factor to yield the
long 32-bit signed integer
float 32-bit float
actual time values as acquired. The default time axis scaling
double 64-bit float
factor is 1.0.
3.7.11 mass-axis-global-range—this field contains the
3.7.23 time-axis-units—this field specifies the units for the
maximum range of the mass axis data in low mass, high mass
rawdatatimeaxisvaluesandischosenfromthefollowingset.
order.Although scan range may vary on a scan-by-scan basis,
The default is “seconds.”
some data systems require advance knowledge of the maxi-
Time Axis Units
mum expected mass range in order to properly assemble mass
data. This field is required if mass axis data are present.
seconds
arbitrary units
3.7.12 mass-axis-label—thisfieldcontainsthestringusedto
other units
label the mass axis when plotting the file data.
3.7.24 total-intensity-units—this field specifies the units for
3.7.13 mass-axis-scale-factor—this specifies a scaling fac-
the raw data total intensity values. The default is “arbitrary
tor to be applied to the mass axis data. The raw data mass
units” (unitless). The same table as for intensity-axis-units
values as recorded in this file are multiplied by this factor to
applies.
yieldtheactualmassvaluesasacquired.Thedefaultmassaxis
3.7.25 uniform-sampling-flag—this field specifies whether
scaling factor is 1.0.
the scans in a multiple-scan set are sampled uniformly in time.
3.7.14 mass-axis-units—this field specifies the units for the
IfthefieldhasaTRUEvalue,uniformsamplingisassumed.A
rawdatamassaxisvaluesandischosenfromthefollowingset.
FALSE value specifies non-uniform sampling. In this case,
The default is “m/z” (AMU/charge).
each scan must be accompanied by a scan acquisition time
Mass Axis Units
value. The default for this field is TRUE (uniform sampling).
m/z
3.8 Raw Data Per-Scan Information Class—Data elements
arbitrary units
in this class may vary on a scan-by-scan basis, or contain
other units
informationrelevantonlytoaspecificscanorlibraryentry.See
3.7.15 number-of-scan-groups—this field applies only for
Table 6.
experiments in which the scan function is Selected Ion Detec-
TABLE 6 Raw Data Per-Scan Information Class
tion and specifies the number of distinct groups of masses
Data Element Name Datatype Category Required
monitoredduringthecourseoftheexperiment.Thisfieldisnot
scan-number integer C1 M1
applicable for other scan function types. A scan group is
actual-scan-number integer C1
number-of-points integer C1 M1
considered distinct if either the masses, sampling- or delay-
A
mass-axis-values mass data C1 M1
times for a mass, or the scan period, during which the masses
format array
A
are monitored, is unique.
time-axis-values time data format C1 M1
array
3.7.16 number-of-scans—this specifies the total number of
intensity-axis-values intensity data C1 M1
scans recorded in this file. It is a required parameter. format array
number-of-flags integer C1
3.7.17 raw-data-global-comments—this string holds any
flagged-peaks integer array C1
flag-values integer array C1
commentsrelevanttotherawdatanotcoveredbytheprevious
total-intensity float C1
fields.
E2077 − 00 (2016)
TABLE 6 Continued
3.8.6 intensity-axis-values—this is an array, of dimension
Data Element Name Datatype Category Required
number-of-points, containing the intensity values in intensity-
a/d-sampling-rate float C1
data-format data type. It parallels the mass and time axis
a/d-co-addition-factor integer C1
values arrays (that is, the nth entry in the intensity axis array
scan-acquisition-time float C1
matchesthe nthentryinthemassandtimeaxisarrays).Thisis
scan-duration float C1
mass-scan-range float array[2] C1
also a required field.
time-scan-range float array[2] C1
inter-scan-time float C1
3.8.7 inter-scan-time—specifies the time delay, in seconds,
resolution float C1
between the end of one scan and the start of the next for
A
These fields are required if mass and time data are present.
multiple-scan acquisitions.
3.8.1 actual-scan-number—this field specifies the actual
3.8.8 mass-axis-values—this is an array, of dimension
scan number in the source data file and provides for the case
number-of-points, containing the mass values in mass-data-
where only part of the source data file is converted into
format data type. This is a required field if time data are not
interchangeformat.Ifnotspecified,itwillassumethevalueof
present. Mass axis data must be recorded in low mass to
scan-number. high mass order in the interchange file, regardless of how
they were actually acquired.
3.8.2 a/d-co-addition-factor—thisfieldspecifiesthenumber
of A/D samples which are co-added or averaged to produce a 3.8.9 mass-scan-range—specifies the starting and ending
single datum point.
masses of the scan range (in low mass, high mass order). This
is not the same as the minimum and maximum mass datum
3.8.3 a/d-sampling-rate—this field specifies the rate (in
values in the scan.
kilohertz) at which A/D (analog-to-digital) conversions are
made. 3.8.10 number-of-flags—massortimedatumpointswithina
scan may have associated peak flags. This number (generally
3.8.4 flagged-peaks—this is an array, of dimension number-
zero for most normal scans) contains the number of datum
of-flags. The datum point values are the indices (starting at
points with flags in this scan.
zero) into the mass and time arrays of the peaks which are
flagged for that scan. For example, if the first, fifth, and sixth 3.8.11 number-of-points—thisspecifiesthenumberofmass-
time-intensity triplets, and is a required field.
peaks are flagged, then the flagged peaks array will contain
three points, with values (1,5,6).
3.8.12 resolution—this field specifies the mass resolution.
Resolution can be determined in one of two ways: for
3.8.5
...