# ==== setting output and test-flag ==== sp := N # select to Cali, Caro or N output := simnoesy_{$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 HH plane, or 13 for HN/HC # set plane := n for 3D spectrum lp := n np := 512 ni := 154 ni2:= 50 # ==== reading of data ==== readvnmr3d fid $np $ni $ni2 byteswap # byteswap is needed on Linux if ('$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 {$ni2}c end if # ==== setting of parameters ==== #DIMENSION: 1 (1H) si(1) = 2048 # frequency domain size aqm(1) := RSHc # acquisition mode (ST/TP, TPPI, RSH) w0(1) = 750.5724962 # frequency delta(1) = 0.000111100 # increment in time domain ppmmax(1) = 10.769 # maximum ppm for calibration #DIMENSION: 2 (1H) si(2) = 512 # frequency domain size aqm(2) := RSHc # acquisition mode (ST/TP, TPPI, RSH) w0(2) = 750.5724962 # frequency delta(2) = 0.000111025 # increment in time domain ppmmax(2) = 10.773 # maximum ppm for calibration fpmult(2) := 0.5 # first point multiplier #DIMENSION: 3 (13C ali, 13C aro, N) si(3) = 128 # frequency domain size aqm(3) := RSHc # acquisition mode (ST/TP, TPPI, RSH) fpmult(3) := 1.0 # first point multiplier if ('$sp' == 'Cali') then w0(3) = 188.7311014 # frequency delta(3) = 0.000120400 # increment in time domain ppmmax(3) = 92.087 # maximum ppm for calibration else if ('$sp' == 'Caro') then w0(3) = 188.7311014 # frequency delta(3) = 0.000120400 # increment in time domain ppmmax(3) = 224.110 # maximum ppm for calibration else w0(3) = 76.0548490 # frequency delta(3) = 0.000505051 # increment in time domain ppmmax(3) = 132.733 # maximum ppm for calibration end if if ('$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 cos2" window2 := "window cos2" if ('$plane' == 'n') then window3 := "window cos2" end if ph0_d(1) = -922.1+26 ph1_d(1) = -30.2+4 ph0_d(2) = 7.8 ph1_d(2) = -12.5 ph0_d(3) = 90 ph1_d(3) = -180 if ('$plane' == '13') then ph0_d(2) = $ph0_d(3) ph1_d(2) = $ph1_d(3) fpmult(2) = fpmult(3) end if # ==================== # ==== processing ==== # ==================== dim 1 if ('$sp' == 'Cali') then suppress cos 64 # use mild water suppression for aliphatic else suppress cos 32 # use aggressive water suppression end if # ==== ft ==== if ('$sp' == 'Cali') then strip_ft 1 1..$si(1) else strip_ft 1 1..$si(1)/2 # FT 1H dimension and extract left half end if if ('$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 $si(2) dim 3 predict lpsvd 16 25 mul fpmult(3) 1 strip_ft 3 1..$si(3) dim 2 ift $si(2) 1 $ni predict lpsvd 16 77 mul fpmult(2) 1 strip_ft 2 1..$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 # 15N/13C imaginary part write easy16 $output.irr i r r byteswap # 1H noe imaginary part write easy16 $output.rir r i r byteswap # 1H inept imaginary part else write easy16 {$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 $output byteswap if ('$sp' == 'N') then system "echo 'Identifier for dimension w1 ... N15' >> $output.3D.param" else system "echo 'Identifier for dimension w1 ... C13' >> $output.3D.param" end if system "echo 'Identifier for dimension w2 ... H1' >> $output.3D.param" system "echo 'Identifier for dimension w3 ... H1' >> $output.3D.param" else write easy16 {$output}.{$plane} byteswap end if end if