Bruker FTQNMR and DISNMR file format








http://www.boc.chem.uu.nl/static/local/prospectnd/psnd_script_disnmr.html


Bruker FTQNMR and DISNMR file format
Bruker ASPECT 2000/3000 FTQNMR and DISNMR file format
File header is constructed from 512 big endian 3-byte Bruker words

First convert 3-byte integer to 4 byte integer:

123 to 3210, Convert to little endian (PC)
or
123 to 0123, Convert to big endian (SGI)

For the data that flollow the header:
1) Convert 3-byte to 4-byte integer (unpack3to4)
2) Convert integers to floats ((float) unpacki)
3) At every index '4' negate last '2' data (negstep)

file definition table (FDT)......word 1-16
1 uint fhi (file head identifier)
2-4 pack6-string name
5 uint sector
6 int act size
7 uint psa (program start adress)
8 uint memory load adress user info
9 uint # words in user info
10 uint memory load adress file
11 pack4-string creation date
12 byte-1 file program
0=not classified 12=RLINK
1=DISNMR 13=PANIC
2=ATS 14=SUCH13
3=FTNMR2D 15=PASCAL
4=EPRDATA 16=FORTRAN
5=CXPNMR 17=LIB
6=DISCXP 18=PASCAL
7=FTQNMR 19=IR search files
8=DISNxx 20-199=not used
9=not used 200-255=user programs
10=TECO
11=MACRO
12 byte-2 file class
12 byte-3 file status
13-15 uint reserved
16 uint 'exor'-checksum for the 512 words on tape

word 17-40
17-40 pack8-string file comment
measuring parameters for FTQNMR......word 41-255

41 int SI
42 int GLOBEX (GX)
43 int SWPCOM ( actual NS)
44 int DE
45 int DW
46 int FW
47 uint FN (FILTER NUMBER)
48 uint F1N (DIVIDERS for INTERFACE)
49 uint F1M
50 uint F2N
51 uint F2M
52-53 float RD
54-55 float SW
56-57 float AQ
58-59 float O1
60-61 float O
62-63 float HZPPT
64-65 float TOTLB
66-67 float PULSET
68 uint CRDEL
69 uint PW
70 uint CDELAY pre scan delay (125 usec)
71 int CSWEEP = # scans to do
72 int ADC initial
73 int ADC final
74 int ADC current
75-77 pack6-string name for ADAKOS
78-79 float SF
80 int quad flag (QN=1, QF=0)
81 uint DCW (digitizer control word)
82 int DP
83 int DP mode
84 uint interface setting (hardware flag)
0=PO, 1=BB, 2=CW, 3=HG, 4=DO, 5=HD, 6=HB,
20=AP, 40=QP, 400=QN
85 int AP=1 ,CP=0 , QP=-1
86 int TE
87 int stop from 0=GO, 1=non-locked AU,
-1=locked AU, -2=CTRL_K
88 int pulser range and preamp setting
89 int RG receiver gain
90 int SY1 1=0.1HZ-10kHZ 2=100kHZ-10MHZ
91 int SY2 1=0.1HZ-10kHZ 2=100kHZ-10MHZ
92-93 pack6-string nucleus

measuring parameters for DISNxx......word 41-255
41 int SI
42 int NC (data normalization constant)
43 int SWPCOM ( actual NS)
44 int TD
45 int DW
46 int FW
47 int FN (FILTER NUMBER)
48 uint F1N (DIVIDERS for INTERFACE)
49 uint F1M
50 uint F2N
51 uint F2M
52 int VD, variable delay
53 int DS
54-55 float SW
56 int AM (acquisition mode)
57 int NE
58-59 float O1
60-61 float O2
62 int PH0, zero order PK
63 int PH1, first order PK
64-65 float TOTLB
66-67 float NTHPT / Nth point of FT, double precision
68 int RD, relaxation delay
69 int PW, pulse excitation width
70 int DE, preacquisition delay
71 int CSWEEP = # scans to do
72 int ADC initial
73 int ADC final
74 int ADC current
75 int SP, initial SP delay
76 int PF, PHZFLG, A0-A3 phase flag
77 int OR, ORIGPS, original DISNMR parameters
78-79 float SF
80 int QN, quad flag (QN=1, QF=0)
81 uint DCW, DCTRLW, digitizer control word
82 int DP, DATTEN, decoupler attenuator
83 int RB, receiver blanking
84 uint interface setting (hardware flag)
0=PO, 1=BB, 2=CW, 3=HG, 4=DO, 5=HD, 6=HB,
20=AP, 40=QP, 400=QN
85 int AP=1 ,CP=0 , QP=-1
86 int TE, temperature control word
87 int data status, stop from 0=GO,
1=non-locked AU, -1=locked AU, -2=CTRL_K
88 int PR pulser control word
89 int RG receiver gain control word
90 int SY synthesizer control word
91 int SY synthesizer control word
92 int DIM / image dimensions
93 int FIM / imaging flags
95 int ID, increment on D0 duration
96 int PI / parameter set identifier
97 int SS 1st synthesizer control word
98 int SS 2nd synthesizer control word
99-100 float SF0
101-102 float SF02
104-106 pack6-string AU (automation program name)
107 int date
108 int F1 control word
109 int F2 control word




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