# ==== setting output and test-flag ==== sp := CP # select subspectrum: SP1, SP2 or CP output := GFT_43D_HCCH_COSY_aromatic_{$sp} test_ft := n # test-ft for phasing with XEASY reduce_flag := n # reduce size for test-ft by factor of 2 plane := n # set plane := 12 for HCcosy plane, or 13 for HCinept # set plane := n for 3D spectrum lp := n # linear prediction on/off np := 512 ni := 34 ni2:= 20 # ==== reading of data ==== readvnmr3d fid $np $ni $ni2 byteswap # byteswap is needed on Linux write integer CP trosy_t1t2 integer {$sp} {$np}c {$ni}c {$ni2}c dim 1 phase 90 dim 3 phase 90 dim 1 2 3 if ('$plane' == '12') then dim 3 reduce 1..1 # select plane: 1..1, 2..2, etc. dim 1 2 3 write integer tmp read integer tmp {$np}c {$ni}c end if if ('$plane' == '13') then dim 2 reduce 1..1 # select plane: 1..1, 2..2, etc. dim 1 3 2 write integer tmp read integer tmp {$np}c {$ni2}c end if # ==== setting of parameters ==== #DIMENSION: 1 (1H) si(1) = 2048 # frequency domain size aqm(1) := RSHc # acquisition mode (ST/TP, TPPI, RSH) w0(1) = 750.5725085 # frequency delta(1) = 0.000111100 # increment in time domain ppmmax(1) = 10.753 # maximum ppm for calibration #DIMENSION: 2 (13C) #GFT dimension carrier position : 4.773 si(2) = 256 # frequency domain size aqm(2) := RSHc # acquisition mode (ST/TP, TPPI, RSH) w0(2) = 188.7311045 # frequency delta(2) = 0.000129875 # increment in time domain ppmmax(2) = 143.907 # maximum ppm for calibration fpmult(2) := 0.5 # first point multiplier #DIMENSION: 3 (13C) si(3) = 64 # frequency domain size aqm(3) := RSH # acquisition mode (ST/TP, TPPI, RSH) w0(3) = 188.7311045 # frequency delta(3) = 0.000222225 # increment in time domain ppmmax(3) = 135.430 # maximum ppm for calibration fpmult(3) := 0.5 # first point multiplier if ('$plane' == '13') then si(2) = $si(3) aqm(2) := $aqm(3) w0(2) = $w0(3) delta(2) = $delta(3) ppmmax(2) = $ppmmax(3) end if if ('$plane' == 'n') then set n_dim= 3 else set n_dim= 2 end if window1 := "window sin 90" window2 := "window sin 90" if ('$plane' == 'n') then window3 := "window sin 90" end if ph0_d(1) = -254.2 ph1_d(1) = 0.0 ph0_d(2) = 0 ph1_d(2) = 0 ph0_d(3) = 0 ph1_d(3) = 0 if ('$plane' == '13') then ph0_d(2) = $ph0_d(3) ph1_d(2) = $ph1_d(3) fpmult(2) = fpmult(3) end if # ==================== # ==== processing ==== # ==================== dim 1 suppress cos 128 # water suppression # ==== ft ==== strip_ft 1 1..$si(1)/2 if ('$lp'!='y') then dim 2 mul fpmult(2) 1 strip_ft 2 1..$si(2) if ('$plane' == 'n') then dim 3 mul fpmult(3) 1 strip_ft 3 1..$si(3) end if else if ('$plane' == 'n') then # with linear prediction dim 2 ft $si(2) dim 3 predict lpsvd 8 10 mul fpmult(3) 1 strip_ft 3 1..$si(3) dim 2 ift $si(2) 1 $ni predict lpsvd 16 17 mul fpmult(2) 1 strip_ft 2 1..$si(2) else print "Linear prediction cannot be used for 2D planes!" print "Use either plane = 'n' lp = 'y' or plane = '12' lp = 'n'" exit end if # ==== baseline correction ==== if ('$test_ft'!='y') then dim 1 cflatt iterative polynom 5 dim 2 cflatt iterative polynom 5 if ('$plane' == 'n') then dim 3 cflatt iterative polynom 5 end if end if if ('$plane' == 'n') then dim 1 2 3 else dim 1 2 end if scale noise # ==== write output ==== if ('$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 # 13Cinept imaginary part write easy16 $output.irr i r r byteswap # 1H imaginary part write easy16 $output.rir r i r byteswap # 13Ccosy imaginary part else write easy16 {$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 echo 'Identifier for dimension w1 ... C13' >> $output.3D.param system echo 'Identifier for dimension w2 ... C13' >> $output.3D.param system echo 'Identifier for dimension w3 ... H1' >> $output.3D.param else write easy16 {$output}.{$plane} byteswap end if end if