# ==== setting output and test-flag ==== sp:=CP # SP1 or SP2 output := hCCH_TOCSY_ali test_ft := n # test-ft for phasing with XEASY reduce_flag := n # reduce size for test-ft by factor of 2 plane := n # can be 12, 13 or 'n' lp := n np := 512 ni := 100 ni2:= 28 # ASSUMED TEMPERATURE FOR CALIBRATION: 290.0 # can not read temperature from Eurotherm, # please check sample temperature and chemical shift calibration! # ==== reading of data ==== readvnmr3d.2 fid $np $ni $ni2 byteswap #readGFT3D.3 fid $np $ni $ni2 byteswap #trosy_t1t2 integer {$sp} {$np}c {$ni}c {$ni2}c if ('$plane' == '12') then dim 3 reduce 1..1 dim 1 2 3 write integer tmp read integer tmp {$np}c {$ni}c end if if ('$plane' == '13') then dim 2 reduce 1..1 dim 1 3 2 write integer tmp read integer tmp {$np}c {$ni2}c end if dim 1 reduce 1..512 #decim = 12 #gdp = 69.551 # group delay in points # ==== setting of parameters ==== #DIMENSION: 1 si(1) = 2048 # frequency domain size aqm(1) := RSH # acquisition mode (ST/TP, TPPI, RSH) w0(1) = 750.5920314 # frequency delta(1) = 0.00010000 # increment in time domain ppmmax(1) = 11.461 # maximum ppm for calibration #DIMENSION: 2 (13C) si(2) = 512 # frequency domain size aqm(2) := RSH # acquisition mode (ST/TP, TPPI, RSH) w0(2) = 188.7360135 # frequency delta(2) = 0.0000662277 # increment in time domain ppmmax(2) = 75.708 # maximum ppm for calibration #DIMENSION: 3 (13C) si(3) = 128 # frequency domain size aqm(3) := RSH # acquisition mode (ST/TP, TPPI, RSH) w0(3) = 188.7360135 # frequency delta(3) = 0.000185175 # increment in time domain ppmmax(3) = 50.013 # maximum ppm for calibration if ('$plane' == '13') then # si(2) = $si(3) aqm(2) := $aqm(3) w0(2) = $w0(3) delta(2) = $delta(3) ppmmax(2) = $ppmmax(3) end if #ns = 4 # number of scans set dim_order= 1 # order of dimensions if ('$plane' == 'n') then set n_dim= 3 else set n_dim= 2 end if window1 := "window sin 90" window2 := "window sin 90" if ('$plane' == 'n') then window3 := "window sin 90" end if ph0_d(1) = 33 ph1_d(1) = 0 ph0_d(2) = 12.5 ph1_d(2) = 0 ph0_d(3) = 0 ph1_d(3) = 0 if ('$plane' == '13') then ph0_d(2) = $ph0_d(3) ph1_d(2) = $ph1_d(3) end if # ==================== # ==== processing ==== # ==================== dim 1 conjugate suppress cos 64 #phase 90 dim 2 conjugate if ('$plane' == 'n') then dim 3 conjugate end if # ==== ft ==== #strip_ft 1 1..$si(1) strip_ft 1 641..$si(1) if ('$lp'!='y') then dim 2 mul 0.5 1 strip_ft 2 1..$si(2) if ('$plane' == 'n') then dim 3 mul 0.5 1 strip_ft 3 1..$si(3) end if else dim 2 ft $si(2) dim 3 predict lpsvd 8 12 mul 0.5 1 strip_ft 3 1..$si(3) dim 2 ift $si(2) 1 $ni predict lpsvd 8 52 mul 0.5 1 strip_ft 2 1..$si(2) end if if ('$test_ft'!='y') then dimension 1 #cflatt iterative cftw 3 $si(1) cflatt iterative polynom 5 dimension 2 cflatt iterative polynom 5 if ('$plane' == 'n') then dimension 3 cflatt iterative polynom 5 end if else if ('$plane' == 'n') then select r r r dimension 1 cflatt flatt 10 5 polynom 5 dimension 2 cflatt flatt 10 5 polynom 5 dimension 3 cflatt iterative polynom 5 select i r r dimension 1 cflatt flatt 10 5 polynom 5 dimension 2 cflatt flatt 10 5 polynom 5 dimension 3 cflatt iterative polynom 5 select r i r dimension 1 cflatt flatt 10 5 polynom 5 dimension 2 cflatt flatt 10 5 polynom 5 dimension 3 cflatt iterative polynom 5 select r r i dimension 1 cflatt flatt 10 5 polynom 5 dimension 2 cflatt flatt 10 5 polynom 5 dimension 3 cflatt iterative polynom 5 else # select r r # dimension 1 # cflatt flatt 10 5 polynom 5 # dimension 2 # cflatt flatt 10 5 polynom 5 # select i r # dimension 1 # cflatt flatt 10 5 polynom 5 # dimension 2 # cflatt flatt 10 5 polynom 5 # select r i # dimension 1 # cflatt flatt 10 5 polynom 5 # dimension 2 # cflatt flatt 10 5 polynom 5 end if end if select if ('$plane' == 'n') then dim 1 2 3 else dim 1 2 end if scale noise #multiply -1 if ('$test_ft'.eq.'y') then if ('$plane' == 'n') then write easy16 $output.rrr r r r byteswap write easy16 $output.rri r r i byteswap #phase 15n write easy16 $output.irr i r r byteswap #phase 13c write easy16 $output.rir r i r byteswap #phase 13c else write easy16 {$output}.{$plane}.rr r r byteswap write easy16 {$output}.{$plane}.ir i r byteswap write easy16 {$output}.{$plane}.ri r i byteswap end if else if ('$plane' == 'n') then write easy16 $output byteswap # system project -d 1 -n -1 $output {$output}_23 > project.out # system project -d 2 -n -1 $output {$output}_13 > project.out else write easy16 {$output}.{$plane} byteswap end if end if