Technique definition for Nuclear Magnetic Resonance spectroscopy Actual measurement sample Parameters describing the measurement sample List of relaxation times with the variable list (XYR) where X and Y are the abscissa and intensity values and R the relaxation time in seconds. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. X 1 s Y 1 1 1 R s Parameters describing the measurement sample List of relaxation times with the variable list (XYR) where X and Y are the abscissa and intensity values and R the relaxation time in seconds. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. X 1 s Y 1 1 1 R s Solvent used Added acid Lanthanoid shift reagent Page for 1D NMR spectrum Chemical Shift 1 Frequency s Total intensity (R+I). This is a set of values of dimension @length, 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 Intensity, Real part. This is a set of values of dimension @length, 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 Intensity, Imaginary part. This is a set of values of dimension @length, 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 Parameters defining the measurement Observed nucleus. See Appl. Spectrosc. 47, 8, 1993. Observer frequency in MHz. See Appl. Spectrosc. 47, 8, 1993. s Required for calculations involving resolution. Value given in seconds. Priority OPTIONAL. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s This is REQUIRED for NMR FIDs but only OPTIONAL for NMR SPECTRA and NMR PEAK TABLEs. It can take the value SIMULTANEOUS for data obtained from true quadrature detection using two detectors and two ADCs, SINGLE for Time Proportional Phase Increment detection with a single detector and ADC, and the value SEQUENTIAL when data are obtained from two detectors with the use of only a single ADC. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. simultaneous single sequential Number of transient averages. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. The magnetic field strength in Tesla should be included with the use of this label. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. kg m A Solvent lock signal in ppm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 90° observe pulse time in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Rate of sample spinning at the magic angle in Hz. (for solid state NMR only) See Pure Appl. Chem. 71, 1999, 1549-1556. s Sample spinning rate in Hz. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Where a solvent reference signal is used instead of TMS then SOLVENTREFERENCE is required. However, the name of the reference substance should also be given. It is important to know the source of the referencing as this allows an additional level of quality control. Additionally, in certain types of NMR spectroscopy such as 31P NMR there is still no unified p.p.m. scale based on a single referencing substance. It should be noted that by convention NMR spectra are stored in Hz but displayed in p.p.m. Type can be either INTERNAL or EXTERNAL. ReferenceCompound is the name of the chemical shift reference compound. SpectrumShiftValue gives the current x value of the reference compound signal. ReferenceShiftValue is the shift value of the reference compound signal in p.p.m. See Pure Appl. Chem. 71, 1999, 1549-1556. internal external 1 1 Pre-acquisition delays for the real values (RD) and the imaginary values (ID) in ps. This agreement allows for the storage of simultaneously recorded real and imaginary data FIDs where the two delays will be identical, or alternating recorded real and imaginary FIDs where the two delays will be different. This is REQUIRED for NMR FIDs OPTIONAL for NMR SPECTRA and NMR PEAK TABLES. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s This will contain all pertinent information concerning pulse sequences, pulse delays, relaxation delays, pulse angles, etc. Whenever possible, this LDR should include the name of the pulse sequence. The text in this field should preferentially be based on the standard reporting format for NMR pulse sequences [Pure and Applied Chemistry 73, 2001, 1749–1764], or may be written in the instrument’s native macro language provided enough information is supplied to clearly enable post processing of the data by third parties. See Pure Appl. Chem. 71, 1999, 1549-1556. Table of decoupler frequencies where frequencies (F) are given in MHz and decoupler 90° pulses (90) in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s Filter width in Hz followed by a description of the filter algorithm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Parameters defining the data processing Zero-order phase correction in deg. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 First-order phase correction in deg per Hz relative to the maximum X-value. If a pivot point other than the maximum X-value was used, then the phase correction figure should be recalculated for a pivot point at maximum X. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 Number of complex zero filling points used. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Line Broadening Atom-Atom-Constant triples J is the coupling constant in Hz, A the atom number, and B the heteroatom number. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Number of first atom Number of second atom Coupling constant in Hz s ApodizationFunction used Apodization function used Amount of shift (as fraction of total data length M); for shifted GM 1 Between 0° and 90°; for sine bell. 1 Broadening constant (for EM or GM) s Exponential narrowing constant (for DM) Gaussian broadening constant (for DM) s Width parameter for CD Width parameter for CD Scale factor for CD Indices for trapezoid function Page for 2D, 3D, ... nD NMR spectrum Chemical Shift vector 1 1 Chemical Shift vector 2 1 Chemical Shift vector 3 1 Total intensity (R+I). This is a set of values of dimension @length, 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 This is a set of values of dimension @length, containing the abscissa value for each raw data ordinate value. This set of values has a unit of retention unit. See: ASTM E 1947-98. s s s s s Temperature vector K K K Parameters defining the measurement Observed nucleus. See Appl. Spectrosc. 47, 8, 1993. Observer frequency in MHz. See Appl. Spectrosc. 47, 8, 1993. s Required for calculations involving resolution. Value given in seconds. Priority OPTIONAL. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s This is REQUIRED for NMR FIDs but only OPTIONAL for NMR SPECTRA and NMR PEAK TABLEs. It can take the value SIMULTANEOUS for data obtained from true quadrature detection using two detectors and two ADCs, SINGLE for Time Proportional Phase Increment detection with a single detector and ADC, and the value SEQUENTIAL when data are obtained from two detectors with the use of only a single ADC. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. simultaneous single sequential Number of transient averages. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. The magnetic field strength in Tesla should be included with the use of this label. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. kg m A Solvent lock signal in ppm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 90° observe pulse time in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Rate of sample spinning at the magic angle in Hz. (for solid state NMR only) See Pure Appl. Chem. 71, 1999, 1549-1556. s Sample spinning rate in Hz. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Where a solvent reference signal is used instead of TMS then SOLVENTREFERENCE is required. However, the name of the reference substance should also be given. It is important to know the source of the referencing as this allows an additional level of quality control. Additionally, in certain types of NMR spectroscopy such as 31P NMR there is still no unified p.p.m. scale based on a single referencing substance. It should be noted that by convention NMR spectra are stored in Hz but displayed in p.p.m. Type can be either INTERNAL or EXTERNAL. ReferenceCompound is the name of the chemical shift reference compound. SpectrumShiftValue gives the current x value of the reference compound signal. ReferenceShiftValue is the shift value of the reference compound signal in p.p.m. See Pure Appl. Chem. 71, 1999, 1549-1556. internal external 1 1 Pre-acquisition delays for the real values (RD) and the imaginary values (ID) in ps. This agreement allows for the storage of simultaneously recorded real and imaginary data FIDs where the two delays will be identical, or alternating recorded real and imaginary FIDs where the two delays will be different. This is REQUIRED for NMR FIDs OPTIONAL for NMR SPECTRA and NMR PEAK TABLES. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s This will contain all pertinent information concerning pulse sequences, pulse delays, relaxation delays, pulse angles, etc. Whenever possible, this LDR should include the name of the pulse sequence. The text in this field should preferentially be based on the standard reporting format for NMR pulse sequences [Pure and Applied Chemistry 73, 2001, 1749–1764], or may be written in the instrument’s native macro language provided enough information is supplied to clearly enable post processing of the data by third parties. See Pure Appl. Chem. 71, 1999, 1549-1556. Table of decoupler frequencies in the form ##.DECOUPLER=(F,90), where frequencies (F) are given in MHz and decoupler 90° pulses (90) in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s Filter width in Hz followed by a description of the filter algorithm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Parameters defining the data processing Zero-order phase correction in deg. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 First-order phase correction in deg per Hz relative to the maximum X-value. If a pivot point other than the maximum X-value was used, then the phase correction figure should be recalculated for a pivot point at maximum X. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 Number of complex zero filling points used. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Line Broadening Atom-Atom-Constant triples J is the coupling constant in Hz, A the atom number, and B the heteroatom number. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Number of first atom Number of second atom Coupling constant in Hz s ApodizationFunction used Apodization function used Amount of shift (as fraction of total data length M); for shifted GM 1 Between 0° and 90°; for sine bell. 1 Broadening constant (for EM or GM) s Exponential narrowing constant (for DM) Gaussian broadening constant (for DM) s Width parameter for CD Width parameter for CD Scale factor for CD Indices for trapezoid function Page for untransformed FID This is a set of values of dimension @length, containing the abscissa value for each raw data ordinate value. This set of values has a unit of retention unit. See: ASTM E 1947-98. s s s s s Total intensity (R+I). This is a set of values of dimension @length, 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 Parameters defining the measurement Observed nucleus. See Appl. Spectrosc. 47, 8, 1993. Observer frequency in MHz. See Appl. Spectrosc. 47, 8, 1993. s Required for calculations involving resolution. Value given in seconds. Priority OPTIONAL. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s This is REQUIRED for NMR FIDs but only OPTIONAL for NMR SPECTRA and NMR PEAK TABLEs. It can take the value SIMULTANEOUS for data obtained from true quadrature detection using two detectors and two ADCs, SINGLE for Time Proportional Phase Increment detection with a single detector and ADC, and the value SEQUENTIAL when data are obtained from two detectors with the use of only a single ADC. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. simultaneous single sequential Number of transient averages. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. The magnetic field strength in Tesla should be included with the use of this label. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. kg m A Solvent lock signal in ppm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 90° observe pulse time in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Rate of sample spinning at the magic angle in Hz. (for solid state NMR only) See Pure Appl. Chem. 71, 1999, 1549-1556. s Sample spinning rate in Hz. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Where a solvent reference signal is used instead of TMS then SOLVENTREFERENCE is required. However, the name of the reference substance should also be given. It is important to know the source of the referencing as this allows an additional level of quality control. Additionally, in certain types of NMR spectroscopy such as 31P NMR there is still no unified p.p.m. scale based on a single referencing substance. It should be noted that by convention NMR spectra are stored in Hz but displayed in p.p.m. Type can be either INTERNAL or EXTERNAL. ReferenceCompound is the name of the chemical shift reference compound. SpectrumShiftValue gives the current x value of the reference compound signal. ReferenceShiftValue is the shift value of the reference compound signal in p.p.m. See Pure Appl. Chem. 71, 1999, 1549-1556. internal external 1 1 Pre-acquisition delays for the real values (RD) and the imaginary values (ID) in ps. This agreement allows for the storage of simultaneously recorded real and imaginary data FIDs where the two delays will be identical, or alternating recorded real and imaginary FIDs where the two delays will be different. This is REQUIRED for NMR FIDs OPTIONAL for NMR SPECTRA and NMR PEAK TABLES. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s This will contain all pertinent information concerning pulse sequences, pulse delays, relaxation delays, pulse angles, etc. Whenever possible, this LDR should include the name of the pulse sequence. The text in this field should preferentially be based on the standard reporting format for NMR pulse sequences [Pure and Applied Chemistry 73, 2001, 1749–1764], or may be written in the instrument’s native macro language provided enough information is supplied to clearly enable post processing of the data by third parties. See Pure Appl. Chem. 71, 1999, 1549-1556. Table of decoupler frequencies in the form ##.DECOUPLER=(F,90), where frequencies (F) are given in MHz and decoupler 90° pulses (90) in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s Filter width in Hz followed by a description of the filter algorithm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Page for peak table Peak number used to identify a particular peak. See: ASTM E 1947-98. Peak position value on x axis See Appl. Spectrosc. 42, 1988, 151-162. 1 s The starting point of the peak, given in a x axis units. See: ASTM E 1947-98. 1 s ending point of the peak, given in x axis units. See: ASTM E 1947-98. 1 s 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 Computed area of the peak. See: ASTM E 1947-98. Peak Multiplicity, being S, D, T, Q for singlets, doublets, triplets, or quadruplets, M for multiple, and U for unassigned. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. string detailing the assignment (atom number). See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Peak annotations, e.g. "CH2" Chemical structure assigned to this peak (use Substance ID) . See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Parameters defining the measurement Observed nucleus. See Appl. Spectrosc. 47, 8, 1993. Observer frequency in MHz. See Appl. Spectrosc. 47, 8, 1993. s Required for calculations involving resolution. Value given in seconds. Priority OPTIONAL. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s This is REQUIRED for NMR FIDs but only OPTIONAL for NMR SPECTRA and NMR PEAK TABLEs. It can take the value SIMULTANEOUS for data obtained from true quadrature detection using two detectors and two ADCs, SINGLE for Time Proportional Phase Increment detection with a single detector and ADC, and the value SEQUENTIAL when data are obtained from two detectors with the use of only a single ADC. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. simultaneous single sequential Number of transient averages. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. The magnetic field strength in Tesla should be included with the use of this label. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. kg m A Solvent lock signal in ppm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 90° observe pulse time in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Rate of sample spinning at the magic angle in Hz. (for solid state NMR only) See Pure Appl. Chem. 71, 1999, 1549-1556. s Sample spinning rate in Hz. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Where a solvent reference signal is used instead of TMS then SOLVENTREFERENCE is required. However, the name of the reference substance should also be given. It is important to know the source of the referencing as this allows an additional level of quality control. Additionally, in certain types of NMR spectroscopy such as 31P NMR there is still no unified p.p.m. scale based on a single referencing substance. It should be noted that by convention NMR spectra are stored in Hz but displayed in p.p.m. Type can be either INTERNAL or EXTERNAL. ReferenceCompound is the name of the chemical shift reference compound. SpectrumShiftValue gives the current x value of the reference compound signal. ReferenceShiftValue is the shift value of the reference compound signal in p.p.m. See Pure Appl. Chem. 71, 1999, 1549-1556. internal external 1 1 Pre-acquisition delays for the real values (RD) and the imaginary values (ID) in ps. This agreement allows for the storage of simultaneously recorded real and imaginary data FIDs where the two delays will be identical, or alternating recorded real and imaginary FIDs where the two delays will be different. This is REQUIRED for NMR FIDs OPTIONAL for NMR SPECTRA and NMR PEAK TABLES. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s This will contain all pertinent information concerning pulse sequences, pulse delays, relaxation delays, pulse angles, etc. Whenever possible, this LDR should include the name of the pulse sequence. The text in this field should preferentially be based on the standard reporting format for NMR pulse sequences [Pure and Applied Chemistry 73, 2001, 1749–1764], or may be written in the instrument’s native macro language provided enough information is supplied to clearly enable post processing of the data by third parties. See Pure Appl. Chem. 71, 1999, 1549-1556. Table of decoupler frequencies in the form ##.DECOUPLER=(F,90), where frequencies (F) are given in MHz and decoupler 90° pulses (90) in us. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s s Filter width in Hz followed by a description of the filter algorithm. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. s Parameters defining the data processing Zero-order phase correction in deg. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 First-order phase correction in deg per Hz relative to the maximum X-value. If a pivot point other than the maximum X-value was used, then the phase correction figure should be recalculated for a pivot point at maximum X. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. 1 Number of complex zero filling points used. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Line Broadening Atom-Atom-Constant triples J is the coupling constant in Hz, A the atom number, and B the heteroatom number. See Appl. Spectrosc. 47, 8, 1993, 1093-1099. Number of first atom Number of second atom Coupling constant in Hz s ApodizationFunction used Apodization function used Amount of shift (as fraction of total data length M); for shifted GM 1 Between 0° and 90°; for sine bell. 1 Broadening constant (for EM or GM) s Exponential narrowing constant (for DM) Gaussian broadening constant (for DM) s Width parameter for CD Width parameter for CD Scale factor for CD Indices for trapezoid function Parameters defining the peak picking Minimum intensity for peak picking 1 Maximum intensity for peak picking 1 Parameters describing the instrument Name of the instrument vendor. Name of the instrument model. Name of the magnet model. Digitizer Resolution in bits. See Appl. Spectrosc. 47, 8, 1993, 1093-1099.