Technique Definition for Mass Spectrometry Actual measurement sample Parameters describing the measurement sample. Name/Description of sampling procedure used; see Appl. Spectrosc. 42, 1, 1988. Parameters describing a substance in the measurement sample. Mass of the most common isotope peak; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Nominal mass of molecule; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Relative molecular mass of substance; Ratio of the mass of a molecule to the unified atomic mass unit. Sometimes called the molecular weight or relative molar mass. IUPAC G.B. 41; 1996, 68, 990 kg mol this field specifies the exact mass of the entry, based on the carbon = 12 scale, and using the accurate mass of the most abundant isotope of each element. See ASTM E 2077-00. kg mol Reagent gas used for CI; see ASTM E 2077-00. Mass of the most common isotope peak; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Nominal mass of molecule; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Relative molecular mass of substance; Ratio of the mass of a molecule to the unified atomic mass unit. Sometimes called the molecular weight or relative molar mass. IUPAC G.B. 41; 1996, 68, 990 kg mol this field specifies the exact mass of the entry, based on the carbon = 12 scale, and using the accurate mass of the most abundant isotope of each element. See ASTM E 2077-00. kg mol Curtain gas used for ESI Mass of the most common isotope peak; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Nominal mass of molecule; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Relative molecular mass of substance; Ratio of the mass of a molecule to the unified atomic mass unit. Sometimes called the molecular weight or relative molar mass. IUPAC G.B. 41; 1996, 68, 990 kg mol this field specifies the exact mass of the entry, based on the carbon = 12 scale, and using the accurate mass of the most abundant isotope of each element. See ASTM E 2077-00. kg mol Solvent(s) used Mass of the most common isotope peak; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Nominal mass of molecule; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Relative molecular mass of substance; Ratio of the mass of a molecule to the unified atomic mass unit. Sometimes called the molecular weight or relative molar mass. IUPAC G.B. 41; 1996, 68, 990 kg mol this field specifies the exact mass of the entry, based on the carbon = 12 scale, and using the accurate mass of the most abundant isotope of each element. See ASTM E 2077-00. kg mol Matrix for FAB, if any. See ASTM E 2077-00. Mass of the most common isotope peak; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Nominal mass of molecule; to be differentiated from the standard value in chemistry of the relative molecular mass averaged over all isotopes (MolWeight). See Appl. Spectrosc. 48, 12, 1994. 1 Molecular Weight of substance kg mol this field specifies the exact mass of the entry, based on the carbon = 12 scale, and using the accurate mass of the most abundant isotope of each element. See ASTM E 2077-00. kg mol Mass spectrum This is a set of values of dimension point-number, containing the abscissa value for each raw data ordinate value. This set of values has a unit of time. See: ASTM E 1947-98. s s m/z vector; this is an array, of dimension length, containing the mass values. See ASTM E 2077-00. 1 Channel number axis. See: Applied Spectroscopy 48, 12, 1994, 1445-1552. This is a set of values of dimension point-number, containing the ordinate values. This set of values has a unit of detector-unit. This is a required field for datasets containing raw data. See: ASTM E 1947-98. 1 1 1 m kg s A Parameters defining the measurement Scan Number; see Appl. Spectrosc. 48, 12, 1994. a string specifying an entry from the set of allowed values. See ASTM E 2077-00. Mass Scan Selected Ion Detection specifies the direction in which the mass range was scanned during acquisition. It is not necessarily the same direction in which masses are recorded in the file. See ASTM E 2077-00. up down Mass scan law. See ASTM E 2077-00. exponential linear quadratic specifies the time in seconds required to complete one scan of the mass range. See ASTM E 2077-00. s Scan rate in “SECONDS/DECADE” or “MASSES/SECOND”. See Appl. Spectrosc. 48, 12, 1994. s Sample introduction (or tandem) interface used. See "##.INTERFACE" in: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem, and ASTM E 2077-00. Direct Batch Chromatography Particle Beam MOB Membrane Separator Open Split Jet Separator Septum Reservoir Moving Belt Moving Wire Flow Injection Analysis Electrospray Inlet Thermospray Inlet Infusion CFFAB Inductively Coupled Plasma Capillary Direct APCI Temperature of inlet (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem., and ASTM E 2077-00. K K K Temperature of source (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) K K K Filament emission current in microamps. Relevant principally for EI and CI ionization. See ASTM E 2077-00. A Filament input current in amps. Relevant principally for EI and CI ionization. See ASTM E 2077-00. A Ionization mode. See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.; Appl. Spectrosc. 48, 12, 1994. EI ESI CI FAB TSP APICI LD FD FI PD SI TI API ISI CID CAD HN positive or negative; See: ASTM E 2077-00 and J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.; Appl. Spectrosc. 48, 12, 1994. positive negative for EI only; ionization energy in eV (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem. or ASTM E 2077-00) m kg s for LD only, contains the laser wavelength in nm. See ASTM E 2077-00. m for FAB only; specifies the atom or neutral used in the bombardment gun. See ASTM E 2077-00. Accelerating voltage (where appropriate; See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem. or ASTM E 2077-00) m kg s A Where a tandem instrument is in use, the scanning method must be recorded. See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem. Product Ion Scan Precursor Ion Scan Constant Neutral Loss Single Reaction Monitoring Multiple Reaction Monitoring Single/Multiple RM specifies the method for determining spectrometer resolution. See ASTM E 2077-00. specifies the type of instrument resolution: constant over the mass range or proportional to mass. See ASTM E 2077-00. constant proportional Total Ion Current as measured (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) 1 1 1 m kg s A Reconstructed ion current; see Appl. Spectrosc. 48, 12, 1994. x axis position of base peak; see Appl. Spectrosc. 48, 12, 1994. Unscaled y-valuie of base peak; see Appl. Spectrosc. 48, 12, 1994. 1 1 1 m kg s A name of the type of data stored in this ExperimentStep. See ASTM E 2077-00. Centroided Mass Spectrum Continuum Mass Spectrum Library Mass Spectrum This field specifies the number of A/D samples which are co-added or averaged to produce a single datum point. See ASTM E 2077-00. this field specifies the rate (in kilohertz) at which A/D (analog-to-digital) conversions are made. s specifies the time delay, in seconds, between the end of one scan and the start of the next for multiple-scan acquisitions. See ASTM E 2077-00. s Spectrum quality description Specifies the Coblentz Class of the spectrum (1,2,3, or 4) (see “The Coblentz Society Specifications for Evaluation of Research Quality Analytical Infrared Spectra (Class II),” Anal. Chem. 47,2339 (1975).). 1 2 3 4 Specifies the IUPAC Class of digital representation (A, B, C). See W. B. Derendjaev, Appl. Spectrosc. 40, 707 (1986). A B C MS peak table Peak position value on x axis See Appl. Spectrosc. 42, 1988, 151-162. s s 1 1 Peak number used to identify a particular peak. See: ASTM E 1947-98. Computed height of the peak; in a scaled data unit. The unit for this is the same as that of the raw-data. See: ASTM E 1947-98. 1 1 1 m kg s A The calculated width of the peak. See: ASTM E 1947-98. s s 1 1 Computed area of the peak. See: ASTM E 1947-98. Chemical structure assigned to this peak (use Substance ID) (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) flag values are characteristic of individual mass or time datum points within a scan. A scan can have multiple peak flags, and any one mass or time datum may have a flag which is a composite of several applicable flags. The flag value datum points in the flag values array correspond one-to-one with the peaks identified in the flagged-peaks array. The following flags have been defined, and represent a composite of those used by vendors. Name Description NOT HIGH RESOLUTION The peak is nominal mass peak (in an otherwise high resolution scan) MISSED REFERENCE A reference peak was missed prior to this peak UNRESOLVED Peak is an unresolved multiplet DOUBLY CHARGED Peak is doubly-charged (that is, has fractional mass) REFERENCE Peak is a reference from the reference file EXCEPTION Peak is a reference from the exception file LOCK MASS Peak is a reference mass used to adjust the mass scale during/after acquisition SATURATED Peak intensity is saturated (overflows A/D conversion or storage range) SIGNIFICANT Peak is a Biller-Biemann significant peak MERGED Peak is a composite of two centroided peaks merged during processing FRAGMENTED Peak is very wide and generated more than one centroided peak AREA/HEIGHT Peak intensity is based on integrated area or height determined through centroiding MATH MODIFIED Accurate mass assignment or peak intensity is based on mathematical processing NEGATIVE INTENSITY Peak intensity is negative as a result of processing (subtraction or other correction) EXTENDED ACCURACY Mass accuracy is derived through mathematical processing CALCULATED Peak is artificial (was created through mathematical processing; for example, isotope calculation) See ASTM E 2077-00. Parameters defining the measurement Scan Number; see Appl. Spectrosc. 48, 12, 1994. a string specifying an entry from the set of allowed values. See ASTM E 2077-00. Mass Scan Selected Ion Detection specifies the direction in which the mass range was scanned during acquisition. It is not necessarily the same direction in which masses are recorded in the file. See ASTM E 2077-00. up down Mass scan law. See ASTM E 2077-00. exponential linear quadratic specifies the time in seconds required to complete one scan of the mass range. See ASTM E 2077-00. s Scan rate in “SECONDS/DECADE” or “MASSES/SECOND”. See Appl. Spectrosc. 48, 12, 1994. s Type of inlet (or tandem interface) used. See "##.INTERFACE" in: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem. Direct Batch Chromatography Particle Beam MOB Membrane Separator Open Split Jet Separator Septum Reservoir Moving Belt Moving Wire Flow Injection Analysis Electrospray Inlet Thermospray Inlet Infusion CFFAB Inductively Coupled Plasma Temperature of inlet (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) K K K Temperature of source (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) K K K Filament emission current in microamps. Relevant principally for EI and CI ionization. See ASTM E 2077-00. A Filament input current in amps. Relevant principally for EI and CI ionization. See ASTM E 2077-00. A Ionization mode. See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.; Appl. Spectrosc. 48, 12, 1994. EI ESI CI FAB TSP APICI LD FD FI PD SI TI API ISI CID CAD HN positive or negative; See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.; Appl. Spectrosc. 48, 12, 1994. positive negative for EI only; ionization energy in eV (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) m kg s for LD only m for FAB only Accelerating voltage (where appropriate; See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) m kg s A Where a tandem instrument is in use, the scanning method must be recorded. See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem. Product Ion Scan Precursor Ion Scan Constant Neutral Loss Single Reaction Monitoring Multiple Reaction Monitoring Single/Multiple RM specifies the method for determining spectrometer resolution. See ASTM E 2077-00. specifies the type of instrument resolution: constant over the mass range or proportional to mass. See ASTM E 2077-00. constant proportional Total Ion Current as measured (See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem.) 1 1 1 m kg s A Reconstructed ion current. See Appl. Spectrosc. 48, 12, 1994. 1 x axis position of base peak; see Appl. Spectrosc. 48, 12, 1994. Unscaled y-valuie of base peak; see Appl. Spectrosc. 48, 12, 1994. A count of the number of times the data were calibrated before yielding the final results. See: ASTM E 2077-00. A count of the number of times the data were processed to yield the final results recorded in this file. See: ASTM E 2077-00. Name(s) of any program(s) used to process raw data after acquisition. See: ASTM E 2077-00. Name(s) of any program(s) run prior to the start of acquisition. See: ASTM E 2077-00. This field specifies the number of A/D samples which are co-added or averaged to produce a single datum point. See ASTM E 2077-00. this field specifies the rate (in kilohertz) at which A/D (analog-to-digital) conversions are made. See ASTM E 2077-00. s Parameters describing the instrument Name of the instrument vendor. Name of the instrument model. Type of mass analyzer used. See: J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies, JCAMP-DX V.6.00 for LC/MS (IUPAC Technical Note 2004) Draft Manuscript for Pure Appl. Chem., and Appl. Spectrosc. 48, 12, 1994. Quadrupole Ion Trap TOF Sector Fourier Transform Tandem Triple Quadrupole Quadrupole-TOF Ion Storage Multiple Sector Magnetic Sector Field Double Focus EB Double Focus BE Particle Beam this field specifies the mass resolution. Resolution can be determined in one of two ways: for instruments with constant proportional mass resolution (such as magnetic sector instruments), resolution is specified in parts per million (mass/D mass); for instruments with constant absolute mass resolution (such as quadrupoles), resolution is specified as mass/charge (m/z). See resolution type and resolution method for the parameters which specify what type of instrumental resolution this value specifies, and how it is determined from a typical peak. See ASTM E 2077-00. s 1 Detection method used; see ASTM E 2077-00. Electron Multiplier Photomultiplier Focal Plane Array Faraday Cup Conversion Dynode Electron Multiplier Conversion Dynode Photomultiplier Multi-Collector Channel Electron Multiplier For detectors in which it is appropriate, this field specifies the (signed) potential across the detector in volts. Examples include electron multipliers and conversion dynodes. See ASTM E 2077-00. kg m s A for detectors in which it is appropriate, this field specifies the (signed) potential across the detector, in volts. Examples include electron multipliers and conversion dynodes. See ASTM E 2077-00. kg m s A