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liver-1.inc
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liver-1.inc
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c AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
c Define liver-1 and set initial parts for breast-* & lipid-* (which will
c be modified in lipid.inc).
c AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
if (sptype(:8) .eq. 'liver-1 ' .or.
1 sptype(:8) .eq. 'lipid-1 ' .or.
2 sptype(:9) .eq. 'breast-1 ' .or.
3 sptype(:7) .eq. 'liver-2' .or.
4 sptype(:7) .eq. 'lipid-2' .or.
5 sptype(:8) .eq. 'breast-2' .or.
6 sptype(:10) .eq. 'only-cho-1' .or.
7 sptype(:7) .eq. 'lipid-3' .or.
8 sptype(:7) .eq. 'liver-3' .or.
9 sptype(:8) .eq. 'breast-3' .or.
1 sptype(:10) .eq. 'only-cho-2') then
is_sptype= .true.
if (sptype(:8) .eq. 'liver-1 ' .or.
1 sptype(:8) .eq. 'lipid-1 ' .or.
2 sptype(:9) .eq. 'breast-1 ') then
if (ppmst .lt. -9998.) ppmst= 4.2
if (ppmend .gt. 9998.) ppmend= -2.
if (ppmst .ge. 6.) then
namrel= 'Water'
nrefpk(2)= 2
ppmref(2,2)= 4.65
else
namrel= 'Lip09+Lip13'
nrefpk(2)= 1
end if
if (ppmst - ppmend .gt. 6.3) then
nsubtk= 5
xstep= 1.
end if
end if
atth2o= 1.
badref= .true.
chcomb(1)= 'L20a+L20b+L20c+L20d+L20e+L20f+L13a+L13b+L13c+L13d+L
113e+L13f+L13g+L13h+L13i+L13j+L09a+L09b+L09c+L09d+L09e+L09f+L09g'
chcomb(2)= 'L13j+L13i+L13h+L09g+L13g+L09f+L13f+L09e+L13e+L09d+L
113d+L09c+L13c+L09b+L13b+L09a+L13a'
chcomb(3)= 'L13j+L13i+L13h+L13g+L13f+L13e+L13d+L13c+L13b+L13a'
chcomb(4)= 'L09g+L09f+L09e+L09d+L09c+L09b+L09a'
chcomb(5)= 'L20f+L20e+L20d+L20c+L20b+L20a'
chcomb(6)= 'L53f+L53e+L53d+L53c+L53b+L53a'
chcomb(7)= 'W11+W10+W9+W8+L53f+W7+L53e+W6+L53d+W5+L53c+W4+L53b+
1W3+L53a+W2+W1'
chcomb(8)= 'W11+W10+W9+W8+W7+W6+W5+W4+W3+W2+W1'
chcomb(9)= 'cho1+cho2+cho3+cho4+cho5+cho6'
chcomb(10)= 'glycg1+glycg2+glycg3+glycg4+glycg5+glycg6+glycg7'
chcom2(1)= 'L20+L13+L09'
chcom2(2)= 'Lip09+Lip13'
chcom2(3)= 'Lip13'
chcom2(4)= 'Lip09'
chcom2(5)= 'Lip20'
chcom2(6)= 'Lip53'
chcom2(7)= 'Lip53+Water'
chcom2(8)= 'Water'
chcom2(9)= 'Cho'
chcom2(10)= 'Glycg'
chgrsh(1)= 'L53'
chgrsh(2)= 'L20'
chgrsh(3)= 'L13'
chgrsh(4)= 'L09'
chgrsh(5)= 'cho'
chnot1(1)= 'L53a'
chnot1(2)= 'L53b'
chnot1(3)= 'L53c'
chnot1(4)= 'L53d'
chnot1(5)= 'L53e'
chnot1(6)= 'L53f'
chnot1(7)= 'L20a'
chnot1(8)= 'L20b'
chnot1(9)= 'L20c'
chnot1(10)= 'L20d'
chnot1(11)= 'L20e'
chnot1(12)= 'L20f'
chnot1(13)= 'L13d'
chnot1(14)= 'L13e'
chnot1(15)= 'L13f'
chnot1(16)= 'L13g'
chnot1(17)= 'L13h'
chnot1(18)= 'L13i'
chnot1(19)= 'L13j'
chnot1(20)= 'L09a'
chnot1(21)= 'L09b'
chnot1(22)= 'L09c'
chnot1(23)= 'L09d'
chnot1(24)= 'L09e'
chnot1(25)= 'L09f'
chnot1(26)= 'L09g'
chnot1(27)= 'cho1'
chnot1(28)= 'cho2'
chnot1(29)= 'cho3'
chnot1(30)= 'cho4'
chnot1(31)= 'cho5'
chnot1(32)= 'cho6'
chnot1(33)= 'glycg1'
chnot1(34)= 'glycg2'
chnot1(35)= 'glycg3'
chnot1(36)= 'glycg4'
chnot1(37)= 'glycg5'
chnot1(38)= 'glycg6'
chnot1(39)= 'glycg7'
chsimu(1)= 'L53a @ 5.33+-.02 FWHM=.2<.23+-.03 AMP=1.'
chsimu(2)= 'L53b @ 5.33+-.02 FWHM=.3<.33+-.03 AMP=1.'
chsimu(3)= 'L53c @ 5.33+-.02 FWHM=.4<.43+-.03 AMP=1.'
chsimu(4)= 'L53d @ 5.33+-.02 FWHM=.5<.53+-.03 AMP=1.'
chsimu(5)= 'L53e @ 5.33+-.02 FWHM=.6<.63+-.03 AMP=1.'
chsimu(6)= 'L53f @ 5.33+-.02 FWHM=.7<.73+-.03 AMP=1.'
chsimu(7)= 'W1 @ 4.65+-.05 FWHM=.01<.04+-.03 AMP=1.'
chsimu(8)= 'W2 @ 4.65+-.05 FWHM=.05<.08+-.03 AMP=1.'
chsimu(9)= 'W3 @ 4.65+-.05 FWHM=.15<.18+-.03 AMP=1.'
chsimu(10)= 'W4 @ 4.65+-.05 FWHM=.25<.28+-.03 AMP=1.'
chsimu(11)= 'W5 @ 4.65+-.05 FWHM=.35<.38+-.03 AMP=1.'
chsimu(12)= 'W6 @ 4.65+-.05 FWHM=.45<.48+-.03 AMP=1.'
chsimu(13)= 'W7 @ 4.65+-.05 FWHM=.55<.58+-.03 AMP=1.'
chsimu(14)= 'W8 @ 4.65+-.05 FWHM=.65<.68+-.03 AMP=1.'
chsimu(15)= 'W9 @ 4.65+-.05 FWHM=.75<.78+-.03 AMP=1.'
chsimu(16)= 'W10 @ 4.65+-.05 FWHM=.85<.88+-.03 AMP=1.'
chsimu(17)= 'W11 @ 4.65+-.05 FWHM=.95<.98+-.03 AMP=1.'
chsimu(18)= 'L20a @ 2.06+-.02 FWHM=.1<.13+-.03 AMP=.58
1 @ 2.25 FWHM=.1 AMP=.29 @ 2.7 FWHM=.15 AMP=.13'
chsimu(19)= 'L20b @ 2.06+-.02 FWHM=.2<.23+-.03 AMP=.58
1 @ 2.25 FWHM=.2 AMP=.29 @ 2.7 FWHM=.25 AMP=.13'
chsimu(20)= 'L20c @ 2.06+-.02 FWHM=.3<.33+-.03 AMP=.58
1 @ 2.25 FWHM=.3 AMP=.29 @ 2.7 FWHM=.35 AMP=.13'
chsimu(21)= 'L20d @ 2.06+-.02 FWHM=.4<.43+-.03 AMP=.58
1 @ 2.25 FWHM=.4 AMP=.29 @ 2.7 FWHM=.45 AMP=.13'
chsimu(22)= 'L20e @ 2.06+-.02 FWHM=.5<.53+-.03 AMP=.58
1 @ 2.25 FWHM=.5 AMP=.29 @ 2.7 FWHM=.55 AMP=.13'
chsimu(23)= 'L20f @ 2.06+-.02 FWHM=.6<.63+-.03 AMP=.58
1 @ 2.25 FWHM=.6 AMP=.29 @ 2.7 FWHM=.65 AMP=.13'
chsimu(24)= 'L13a @ 1.28+-.02 FWHM=.05<.08+-.03 AMP=1.'
chsimu(25)= 'L13b @ 1.28+-.02 FWHM=.15<.18+-.03 AMP=1.'
chsimu(26)= 'L13c @ 1.28+-.02 FWHM=.25<.28+-.03 AMP=1.'
chsimu(27)= 'L13d @ 1.28+-.02 FWHM=.35<.38+-.03 AMP=1.'
chsimu(28)= 'L13e @ 1.28+-.02 FWHM=.45<.48+-.03 AMP=1.'
chsimu(29)= 'L13f @ 1.28+-.02 FWHM=.55<.58+-.03 AMP=1.'
chsimu(30)= 'L13g @ 1.28+-.02 FWHM=.65<.68+-.03 AMP=1.'
chsimu(31)= 'L13h @ 1.28+-.02 FWHM=.75<.78+-.03 AMP=1.'
chsimu(32)= 'L13i @ 1.28+-.02 FWHM=.85<.88+-.03 AMP=1.'
chsimu(33)= 'L13j @ 1.28+-.02 FWHM=.95<.98+-.03 AMP=1.'
chsimu(34)= 'L09a @ .87+-.02 FWHM=.15<.18+-.03 AMP=1.'
chsimu(35)= 'L09b @ .87+-.02 FWHM=.25<.28+-.03 AMP=1.'
chsimu(36)= 'L09c @ .87+-.02 FWHM=.35<.38+-.03 AMP=1.'
chsimu(37)= 'L09d @ .87+-.02 FWHM=.45<.48+-.03 AMP=1.'
chsimu(38)= 'L09e @ .87+-.02 FWHM=.55<.58+-.03 AMP=1.'
chsimu(39)= 'L09f @ .87+-.02 FWHM=.65<.68+-.03 AMP=1.'
chsimu(40)= 'L09g @ .87+-.02 FWHM=.75<.78+-.03 AMP=1.'
chsimu(41)= 'cho1 @ 3.18+-.01 FWHM=.06<.08+-.01 AMP=1.'
chsimu(42)= 'cho2 @ 3.18+-.01 FWHM=.08<.10+-.01 AMP=1.'
chsimu(43)= 'cho3 @ 3.18+-.01 FWHM=.10<.12+-.01 AMP=1.'
chsimu(44)= 'cho4 @ 3.18+-.01 FWHM=.12<.14+-.01 AMP=1.'
chsimu(45)= 'cho5 @ 3.18+-.01 FWHM=.14<.16+-.01 AMP=1.'
chsimu(46)= 'cho6 @ 3.18+-.01 FWHM=.16<.18+-.01 AMP=1.'
chsimu(47)= 'glycg1 @ 3.82+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(48)= 'glycg2 @ 3.75+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(49)= 'glycg3 @ 3.68+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(50)= 'glycg4 @ 3.61+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(51)= 'glycg5 @ 3.54+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(52)= 'glycg6 @ 3.47+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(53)= 'glycg7 @ 3.40+-.01 FWHM=.09<.11+-.01 AMP=1.'
dkntmn(2)= 2.4
endpha= .true.
fwhmmx= .4
fwhmst= .3
gauss_rt2= .false.
incsmx= 1
ncombi= 10
ngrsh= 5
nnot1= 39
nobasi= .true.
nratio= 0
nsidmn= 1
nsidmx= 1
nsimul= 53
nuse1= 0
onlyco= .true.
ppmref(1,2)= 1.28
sdgrsh(1)= .003
sdgrsh(2)= .004
sdgrsh(3)= .003
sdgrsh(4)= .003
sdgrsh(5)= .002
shifmn(2)= -1.
shifmx(2)= 1.
vitro= .true.
wconc= .5
end if
c 222222222222222222222222222222222222222222222222222222222222222222222222
c Modify *-1 settings for SPTYPE = '*-2' & 'only-cho-1, which have (only)
c L13j L13i glycg7 glycg6 & glycg5 omitted
c 222222222222222222222222222222222222222222222222222222222222222222222222
if (sptype(:7) .eq. 'liver-2' .or.
1 sptype(:7) .eq. 'lipid-2' .or.
2 sptype(:8) .eq. 'breast-2' .or.
3 sptype(:10) .eq. 'only-cho-1' .or.
4 sptype(:7) .eq. 'lipid-3' .or.
5 sptype(:7) .eq. 'liver-3' .or.
6 sptype(:8) .eq. 'breast-3' .or.
7 sptype(:10) .eq. 'only-cho-2') then
chcomb(1)= 'L20a+L20b+L20c+L20d+L20e+L20f+L13a+L13b+L13c+L13d+L
113e+L13f+L13g+L13h+L09a+L09b+L09c+L09d+L09e+L09f'
chcomb(2)= 'L13h+L13g+L09f+L13f+L09e+L13e+L09d+L13d+L09c+L13c+L
109b+L13b+L09a+L13a'
chcomb(3)= 'L13h+L13g+L13f+L13e+L13d+L13c+L13b+L13a'
chcomb(4)= 'L09f+L09e+L09d+L09c+L09b+L09a'
chcomb(9)= 'cho1+cho2+cho3+cho4+cho5+cho6+cho7'
chcomb(10)= 'glycg1+glycg2+glycg3+glycg4'
do 7210 j = 13, 17
chnot1(j)= 'xqlytc'
7210 continue
chnot1(27)='cho7'
chnot1(28)='xqlytc'
chnot1(29)='xqlytc'
chsimu(18)= 'L20a @ 2.02+-.03 FWHM=.1<.13+-.03 AMP=.58
1 @ 2.23 FWHM=.1 AMP=.29 @ 2.76 FWHM=.15 AMP=.13'
chsimu(19)= 'L20b @ 2.02+-.03 FWHM=.2<.23+-.03 AMP=.58
1 @ 2.23 FWHM=.2 AMP=.29 @ 2.76 FWHM=.25 AMP=.13'
chsimu(20)= 'L20c @ 2.02+-.03 FWHM=.3<.33+-.03 AMP=.58
1 @ 2.23 FWHM=.3 AMP=.29 @ 2.76 FWHM=.35 AMP=.13'
chsimu(21)= 'L20d @ 2.02+-.03 FWHM=.4<.43+-.03 AMP=.58
1 @ 2.23 FWHM=.4 AMP=.29 @ 2.76 FWHM=.45 AMP=.13'
chsimu(22)= 'L20e @ 2.02+-.03 FWHM=.5<.53+-.03 AMP=.58
1 @ 2.23 FWHM=.5 AMP=.29 @ 2.76 FWHM=.55 AMP=.13'
chsimu(23)= 'L20f @ 2.02+-.03 FWHM=.6<.63+-.03 AMP=.58
1 @ 2.23 FWHM=.6 AMP=.29 @ 2.76 FWHM=.65 AMP=.13'
chsimu(24)= 'L13a @ 1.28+-.02 FWHM=.04<.08+-.03 AMP=1.'
chsimu(32)= 'L09a @ .87+-.02 FWHM=.15<.18+-.03 AMP=1.'
chsimu(33)= 'L09b @ .87+-.02 FWHM=.25<.28+-.03 AMP=1.'
chsimu(34)= 'L09c @ .87+-.02 FWHM=.35<.38+-.03 AMP=1.'
chsimu(35)= 'L09d @ .87+-.02 FWHM=.45<.48+-.03 AMP=1.'
chsimu(36)= 'L09e @ .87+-.02 FWHM=.55<.58+-.03 AMP=1.'
chsimu(37)= 'L09f @ .87+-.02 FWHM=.65<.68+-.03 AMP=1.'
chsimu(38)= 'cho1 @ 3.185+-.01 FWHM=.030<.050+-.012 AMP=1.'
chsimu(39)= 'cho2 @ 3.185+-.01 FWHM=.074<.086+-.012 AMP=1.'
chsimu(40)= 'cho3 @ 3.185+-.01 FWHM=.110<.122+-.012 AMP=1.'
chsimu(41)= 'cho4 @ 3.185+-.01 FWHM=.146<.158+-.012 AMP=1.'
chsimu(42)= 'cho5 @ 3.185+-.01 FWHM=.182<.194+-.012 AMP=1.'
chsimu(43)= 'cho6 @ 3.185+-.01 FWHM=.218<.230+-.012 AMP=1.'
chsimu(44)= 'cho7 @ 3.185+-.01 FWHM=.254<.266+-.012 AMP=1.'
chsimu(45)= 'glycg1 @ 3.82+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(46)= 'glycg2 @ 3.75+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(47)= 'glycg3 @ 3.68+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(48)= 'glycg4 @ 3.61+-.01 FWHM=.09<.11+-.01 AMP=1.'
if (ppmst .lt. -9998.) ppmst = 3.6
if (ppmend .gt. 9998.) ppmend = -2.
if (ppmst - ppmend .ge. 6.4) then
nsubtk= 5
xstep= 1.
end if
if (ppmst .ge. 5.) then
namrel= 'Water'
else
if (sptype(:7) .eq. 'liver-2' .or.
1 sptype(:8) .eq. 'breast-2' .or.
2 sptype(:10) .eq. 'only-cho-1') idgppm = 1
namrel= 'Lip09+Lip13'
nchles= 2
nnot1= 0
ralinc= 1.4
rfwhcc= 0.
rrt2mq= .25
end if
if (sptype(:7) .eq. 'lipid-3' .or.
1 sptype(:7) .eq. 'liver-3' .or.
2 sptype(:8) .eq. 'breast-3' .or.
3 sptype(:10) .eq. 'only-cho-2') idgppm = 2
nrefpk(2)= 1
nsimul= 48
prmnmx(1,1)= .5
prmnmx(2,1)= .95
sdgrsh(2)= .006
sdsmoo(3)=.03
c ---------------------------------------------------------------------
c SHIFMN(1) (PPMREF=4.65): searches above 4.65; practically no limit.
c SHIFMN(2) (PPMREF=1.28): do not hit Cho instead of Lip13.
c SHIFMX(1): do not hit Cho instead of water (but usually water>Cho)
c SHIFMX(2): searches below 1.28; practically no limit.
c Only go halfway, since these limits implicitly assume that there is
c no referencing shift.
c ---------------------------------------------------------------------
shifmn(1)= -4.
shifmn(2)= -1.
shifmx(1)= 1.
shifmx(2)= 2.5
useany= .true.
end if
c 444444444444444444444444444444444444444444444444444444444444444444444444
c Original settings for *-4
c 444444444444444444444444444444444444444444444444444444444444444444444444
if (sptype(:7) .eq. 'lipid-4' .or.
1 sptype(:7) .eq. 'liver-4' .or.
2 sptype(:8) .eq. 'breast-4') then
is_sptype= .true.
atth2o= 1.
chcomb(1)= 'L20a+L20b+L20c+L20d+L20e+L20f+L16a+L16b+L16c+L13a+L
113b+L13c+L13d+L13e+L13f+L13g+L13h+L13i+L09a+L09b+L09c+L09d+L09e+L0
29f'
chcomb(2)= 'L16a+L16b+L16c+L13a+L13b+L13c+L13d+L13e+L13f+L13g+L
113h+L13i+L09a+L09b+L09c+L09d+L09e+L09f'
chcomb(3)= 'L16a+L16b+L16c+L13a+L13b+L13c+L13d+L13e+L13f+L13g+L
113h+L13i'
chcomb(4)= 'L13i+L13h+L13g+L13f+L13e+L13d+L13c+L13b+L13a'
chcomb(5)= 'L09f+L09e+L09d+L09c+L09b+L09a'
chcomb(6)= 'L16a+L16b+L16c'
chcomb(7)= 'L20f+L20e+L20d+L20c+L20b+L20a'
chcomb(8)= 'L53f+L53e+L53d+L53c+L53b+L53a'
chcomb(9)= 'L53a+L53b+L53c+L53d+L53e+L53f+W1+W2+W3+W4+W5+W6+W7+
1W8+W9+W10+W11'
chcomb(10)= 'W1+W2+W3+W4+W5+W6+W7+W8+W9+W10+W11'
chcomb(11)= 'cho1+cho2+cho3+cho4+cho5+cho6+cho7'
chcomb(12)= 'glycg1+glycg2+glycg3+glycg4'
chcom2(1)= 'L20+L16+L09+L13'
chcom2(2)= 'L16+L09+L13'
chcom2(3)= 'Lip16+Lip13'
chcom2(4)= 'Lip13'
chcom2(5)= 'Lip09'
chcom2(6)= 'Lip16'
chcom2(7)= 'Lip20'
chcom2(8)= 'Lip53'
chcom2(9)= 'Lip53+Water'
chcom2(10)= 'Water'
chcom2(11)= 'Cho'
chcom2(12)= 'Glycg'
chgrsh(1)= 'L53'
chgrsh(2)= 'L20'
chgrsh(3)= 'L13'
chgrsh(4)= 'L09'
chgrsh(5)= 'cho'
chgrsh(6)= 'L16'
chsimu(1)= 'L53a @ 5.33+-.02 FWHM=.2<.23+-.03 AMP=1.'
chsimu(2)= 'L53b @ 5.33+-.02 FWHM=.3<.33+-.03 AMP=1.'
chsimu(3)= 'L53c @ 5.33+-.02 FWHM=.4<.43+-.03 AMP=1.'
chsimu(4)= 'L53d @ 5.33+-.02 FWHM=.5<.53+-.03 AMP=1.'
chsimu(5)= 'L53e @ 5.33+-.02 FWHM=.6<.63+-.03 AMP=1.'
chsimu(6)= 'L53f @ 5.33+-.02 FWHM=.7<.73+-.03 AMP=1.'
chsimu(7)= 'W1 @ 4.65+-.05 FWHM=.01<.04+-.03 AMP=1.'
chsimu(8)= 'W2 @ 4.65+-.05 FWHM=.05<.08+-.03 AMP=1.'
chsimu(9)= 'W3 @ 4.65+-.05 FWHM=.15<.18+-.03 AMP=1.'
chsimu(10)= 'W4 @ 4.65+-.05 FWHM=.25<.28+-.03 AMP=1.'
chsimu(11)= 'W5 @ 4.65+-.05 FWHM=.35<.38+-.03 AMP=1.'
chsimu(12)= 'W6 @ 4.65+-.05 FWHM=.45<.48+-.03 AMP=1.'
chsimu(13)= 'W7 @ 4.65+-.05 FWHM=.55<.58+-.03 AMP=1.'
chsimu(14)= 'W8 @ 4.65+-.05 FWHM=.65<.68+-.03 AMP=1.'
chsimu(15)= 'W9 @ 4.65+-.05 FWHM=.75<.78+-.03 AMP=1.'
chsimu(16)= 'W10 @ 4.65+-.05 FWHM=.85<.88+-.03 AMP=1.'
chsimu(17)= 'W11 @ 4.65+-.05 FWHM=.95<.98+-.03 AMP=1.'
chsimu(18)= 'L20a @ 2.02+-.03 FWHM=.07<.1+-.03 AMP=.58
1 @ 2.23 FWHM=.07 AMP=.29 @ 2.75 FWHM=.060 AMP=.13'
chsimu(19)= 'L20b @ 2.02+-.03 FWHM=.17<.2+-.03 AMP=.58
1 @ 2.23 FWHM=.17 AMP=.29 @ 2.75 FWHM=.146 AMP=.13'
chsimu(20)= 'L20c @ 2.02+-.03 FWHM=.27<.3+-.03 AMP=.58
1 @ 2.23 FWHM=.27 AMP=.29 @ 2.75 FWHM=.231 AMP=.13'
chsimu(21)= 'L20d @ 2.02+-.03 FWHM=.37<.4+-.03 AMP=.58
1 @ 2.23 FWHM=.37 AMP=.29 @ 2.75 FWHM=.317 AMP=.13'
chsimu(22)= 'L20e @ 2.02+-.03 FWHM=.47<.5+-.03 AMP=.58
1 @ 2.23 FWHM=.47 AMP=.29 @ 2.75 FWHM=.403 AMP=.13'
chsimu(23)= 'L20f @ 2.02+-.03 FWHM=.57<.6+-.03 AMP=.58
1 @ 2.23 FWHM=.57 AMP=.29 @ 2.75 FWHM=.488 AMP=.13'
chsimu(24)= 'L16a @ 1.58+-.01 FWHM=.06<.09+-.03 AMP=1.'
chsimu(25)= 'L16b @ 1.58+-.01 FWHM=.16<.19+-.03 AMP=1.'
chsimu(26)= 'L16c @ 1.58+-.01 FWHM=.26<.29+-.03 AMP=1.'
chsimu(27)= 'L13a @ 1.28+-.02 FWHM=.04<.05+-.01 AMP=1.'
chsimu(28)= 'L13b @ 1.28+-.02 FWHM=.07<.09+-.02 AMP=1.'
chsimu(29)= 'L13c @ 1.28+-.02 FWHM=.13<.16+-.03 AMP=1.'
chsimu(30)= 'L13d @ 1.28+-.02 FWHM=.23<.26+-.03 AMP=1.'
chsimu(31)= 'L13e @ 1.28+-.02 FWHM=.33<.36+-.03 AMP=1.'
chsimu(32)= 'L13f @ 1.28+-.02 FWHM=.43<.46+-.03 AMP=1.'
chsimu(33)= 'L13g @ 1.28+-.02 FWHM=.53<.56+-.03 AMP=1.'
chsimu(34)= 'L13h @ 1.28+-.02 FWHM=.63<.66+-.03 AMP=1.'
chsimu(35)= 'L13i @ 1.28+-.02 FWHM=.73<.76+-.03 AMP=1.'
chsimu(36)= 'L09a @ .87+-.02 FWHM=.1<.13+-.03 AMP=1.'
chsimu(37)= 'L09b @ .87+-.02 FWHM=.2<.23+-.03 AMP=1.'
chsimu(38)= 'L09c @ .87+-.02 FWHM=.3<.33+-.03 AMP=1.'
chsimu(39)= 'L09d @ .87+-.02 FWHM=.4<.43+-.03 AMP=1.'
chsimu(40)= 'L09e @ .87+-.02 FWHM=.5<.53+-.03 AMP=1.'
chsimu(41)= 'L09f @ .87+-.02 FWHM=.6<.63+-.03 AMP=1.'
chsimu(42)= 'cho1 @ 3.185+-.01 FWHM=.030<.050+-.012 AMP=1.'
chsimu(43)= 'cho2 @ 3.185+-.01 FWHM=.074<.086+-.012 AMP=1.'
chsimu(44)= 'cho3 @ 3.185+-.01 FWHM=.110<.122+-.012 AMP=1.'
chsimu(45)= 'cho4 @ 3.185+-.01 FWHM=.146<.158+-.012 AMP=1.'
chsimu(46)= 'cho5 @ 3.185+-.01 FWHM=.182<.194+-.012 AMP=1.'
chsimu(47)= 'cho6 @ 3.185+-.01 FWHM=.218<.230+-.012 AMP=1.'
chsimu(48)= 'cho7 @ 3.185+-.01 FWHM=.254<.266+-.012 AMP=1.'
chsimu(49)= 'glycg1 @ 3.82+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(50)= 'glycg2 @ 3.75+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(51)= 'glycg3 @ 3.68+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(52)= 'glycg4 @ 3.61+-.01 FWHM=.09<.11+-.01 AMP=1.'
dkntmn(2)= 2.4
endpha= .true.
fwhmmx= .4
fwhmst= .3
gauss_rt2= .false.
incsmx= 1
idgppm= 2
ncombi= 12
ngrsh= 6
nobasi= .true.
nratio= 0
nrefpk(2)= 1
nsidmn= 1
nsidmx= 1
nsimul= 52
onlyco= .true.
ppmref(1,2)= 1.28
if (ppmst .lt. -9998.) ppmst = 3.6
if (ppmend .gt. 9998.) ppmend = -1.
if (ppmst - ppmend .ge. 6.4) then
nsubtk= 5
xstep= 1.
end if
if (ppmst .lt. 5.) then
badref= .true.
chless(1)= 'L09'
chless(2)= 'L20'
chnot1(1)= 'L16a'
chnot1(2)= 'L16b'
chnot1(3)= 'L16c'
namrel= 'L16+L09+L13'
nchles= 2
nnot1= 3
ralinc= 1.4
rfwhcc= 0.
rrt2mq= .25
else
chuse1(1)= 'L13a'
chuse1(2)= 'L13b'
chuse1(3)= 'L13c'
chuse1(4)= 'L13d'
chuse1(5)= 'L13e'
chuse1(6)= 'L13f'
chuse1(7)= 'L13g'
chuse1(8)= 'L13h'
chuse1(9)= 'L13i'
chuse1(10)= 'W1'
chuse1(11)= 'W2'
chuse1(12)= 'W3'
chuse1(13)= 'W4'
chuse1(14)= 'W5'
chuse1(15)= 'W6'
chuse1(16)= 'W7'
chuse1(17)= 'W8'
chuse1(18)= 'W9'
chuse1(19)= 'W10'
chuse1(20)= 'W11'
namrel= 'Water'
nuse1= 20
end if
prmnmx(1,1)= .5
prmnmx(2,1)= .95
sdgrsh(1)= .003
sdgrsh(2)= .006
sdgrsh(3)= .003
sdgrsh(4)= .003
sdgrsh(5)= .002
sdgrsh(6)= .003
sdsmoo(3)=.03
c ---------------------------------------------------------------------
c SHIFMN(1) (PPMREF=4.65): searches above 4.65; practically no limit.
c SHIFMN(2) (PPMREF=1.28): do not hit Cho instead of Lip13.
c SHIFMX(1): do not hit Cho instead of water (but usually water>Cho)
c SHIFMX(2): searches below 1.28; practically no limit.
c Only go halfway, since these limits implicitly assume that there is
c no referencing shift.
c ---------------------------------------------------------------------
shifmn(1)= -4.
shifmn(2)= -1.
shifmx(1)= 1.
shifmx(2)= 2.5
useany= .true.
vitro= .true.
wconc= .5
end if
c 555555555555555555555555555555555555555555555555555555555555555555555555
c Complete settings for *-5 (resolved L21, L23 & L28) and start of *-6.
c DOWATR=T to include water; else, there is a PPMGAP in [5.0,3.6]
c 555555555555555555555555555555555555555555555555555555555555555555555555
if (sptype(:7) .eq. 'lipid-5' .or.
1 sptype(:8) .eq. 'breast-5' .or.
2 sptype(:7) .eq. 'liver-5') then
is_sptype= .true.
atth2o= 1.
chcomb(1)= 'L16a+L16b+L16c+L16d+L13a+L13b+L13c+L13d+L13e+L13f+L
109a+L09b+L09c+L09d+L09e'
chcomb(2)= 'L16a+L16b+L16c+L16d+L13a+L13b+L13c+L13d+L13e+L13f'
chcomb(3)= 'L28a+L28b+L28c+L28d+L23a+L23b+L23c+L23d+L21a+L21b+L
121c+L21d'
chcomb(4)= 'L13f+L13e+L13d+L13c+L13b+L13a'
chcomb(5)= 'L09e+L09d+L09c+L09b+L09a'
chcomb(6)= 'L16a+L16b+L16c+L16d'
chcomb(7)= 'L21a+L21b+L21c+L21d'
chcomb(8)= 'L23a+L23b+L23c+L23d'
chcomb(9)= 'L28a+L28b+L28c+L28d'
chcomb(10)= 'L53a+L53b+L53c+L53d+L52a+L52b+L52c+L52d'
chcomb(11)= 'L53a+L53b+L53c+L53d+L52a+L52b+L52c+L52d+W1+W2+W3+W
14+W5+W6+W7+W8+W9'
chcomb(12)= 'W1+W2+W3+W4+W5+W6+W7+W8+W9'
chcomb(13)= 'cho1+cho2+cho3+cho4+cho5'
chcomb(14)= 'glycg1+glycg2+glycg3+glycg4'
chcom2(1)= 'L16+L09+L13'
chcom2(2)= 'Lip16+Lip13'
chcom2(3)= 'L28+L23+L21'
chcom2(4)= 'Lip13'
chcom2(5)= 'Lip09'
chcom2(6)= 'Lip16'
chcom2(7)= 'Lip21'
chcom2(8)= 'Lip23'
chcom2(9)= 'Lip28'
chcom2(10)= 'Lip53+Lip52'
chcom2(11)= 'L53+L52+Water'
chcom2(12)= 'Water'
chcom2(13)= 'Cho'
chcom2(14)= 'Glycg'
chgrsh(1)= 'L28'
chgrsh(2)= 'L23'
chgrsh(3)= 'L21'
chgrsh(4)= 'L13'
chgrsh(5)= 'L09'
chgrsh(6)= 'cho'
chgrsh(7)= 'L16'
chless(1)= 'L09'
chless(2)= 'L20'
chnot2(1)= 'L20a'
chnot2(2)= 'L20b'
chnot2(3)= 'L20c'
chsimu(1)= 'L53a @ 5.31+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(2)= 'L53b @ 5.31+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(3)= 'L53c @ 5.31+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(4)= 'L53d @ 5.31+-.02 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(5)= 'L52a @ 5.21+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(6)= 'L52b @ 5.21+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(7)= 'L52c @ 5.21+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(8)= 'L52d @ 5.21+-.02 FWHM=.27<.290+-.0100 AMP=1.'
if (roomt) then
chsimu(9)= 'W1 @ 4.83+-.05 FWHM=.01<.04+-.03 AMP=1.'
chsimu(10)= 'W2 @ 4.83+-.05 FWHM=.05<.08+-.03 AMP=1.'
chsimu(11)= 'W3 @ 4.83+-.05 FWHM=.15<.18+-.03 AMP=1.'
chsimu(12)= 'W4 @ 4.83+-.05 FWHM=.25<.28+-.03 AMP=1.'
chsimu(13)= 'W5 @ 4.83+-.05 FWHM=.35<.38+-.03 AMP=1.'
chsimu(14)= 'W6 @ 4.83+-.05 FWHM=.45<.48+-.03 AMP=1.'
chsimu(15)= 'W7 @ 4.83+-.05 FWHM=.55<.58+-.03 AMP=1.'
chsimu(16)= 'W8 @ 4.83+-.05 FWHM=.65<.68+-.03 AMP=1.'
chsimu(17)= 'W9 @ 4.83+-.05 FWHM=.75<.78+-.03 AMP=1.'
else
chsimu(9)= 'W1 @ 4.65+-.05 FWHM=.01<.04+-.03 AMP=1.'
chsimu(10)= 'W2 @ 4.65+-.05 FWHM=.05<.08+-.03 AMP=1.'
chsimu(11)= 'W3 @ 4.65+-.05 FWHM=.15<.18+-.03 AMP=1.'
chsimu(12)= 'W4 @ 4.65+-.05 FWHM=.25<.28+-.03 AMP=1.'
chsimu(13)= 'W5 @ 4.65+-.05 FWHM=.35<.38+-.03 AMP=1.'
chsimu(14)= 'W6 @ 4.65+-.05 FWHM=.45<.48+-.03 AMP=1.'
chsimu(15)= 'W7 @ 4.65+-.05 FWHM=.55<.58+-.03 AMP=1.'
chsimu(16)= 'W8 @ 4.65+-.05 FWHM=.65<.68+-.03 AMP=1.'
chsimu(17)= 'W9 @ 4.65+-.05 FWHM=.75<.78+-.03 AMP=1.'
end if
chsimu(18)= 'L28a @ 2.75+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(19)= 'L28b @ 2.75+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(20)= 'L28c @ 2.75+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(21)= 'L28d @ 2.75+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(22)= 'L23a @ 2.23+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(23)= 'L23b @ 2.23+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(24)= 'L23c @ 2.23+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(25)= 'L23d @ 2.23+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(26)= 'L21a @ 2.02+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(27)= 'L21b @ 2.02+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(28)= 'L21c @ 2.02+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(29)= 'L21d @ 2.02+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(30)= 'L20a @ 2.02+-.03 FWHM=.07<.1+-.03 AMP=.58
1 @ 2.23 FWHM=.07 AMP=.29 @ 2.75 FWHM=.060 AMP=.13'
chsimu(31)= 'L20b @ 2.02+-.03 FWHM=.17<.2+-.03 AMP=.58
1 @ 2.23 FWHM=.17 AMP=.29 @ 2.75 FWHM=.146 AMP=.13'
chsimu(32)= 'L20c @ 2.02+-.03 FWHM=.27<.3+-.03 AMP=.58
1 @ 2.23 FWHM=.27 AMP=.29 @ 2.75 FWHM=.231 AMP=.13'
chsimu(33)= 'L16a @ 1.58+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(34)= 'L16b @ 1.58+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(35)= 'L16c @ 1.58+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(36)= 'L16d @ 1.58+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(37)= 'L13a @ 1.28+-.02 FWHM=.03<.050+-.0100 AMP=1.'
chsimu(38)= 'L13b @ 1.28+-.02 FWHM=.07<.105+-.0175 AMP=1.'
chsimu(39)= 'L13c @ 1.28+-.02 FWHM=.14<.175+-.0175 AMP=1.'
chsimu(40)= 'L13d @ 1.28+-.02 FWHM=.21<.245+-.0175 AMP=1.'
chsimu(41)= 'L13e @ 1.28+-.02 FWHM=.28<.315+-.0175 AMP=1.'
chsimu(42)= 'L13f @ 1.28+-.02 FWHM=.35<.370+-.0100 AMP=1.'
chsimu(43)= 'L09a @ .87+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(44)= 'L09b @ .87+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(45)= 'L09c @ .87+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(46)= 'L09d @ .87+-.02 FWHM=.27<.305+-.0175 AMP=1.'
chsimu(47)= 'L09e @ .87+-.02 FWHM=.34<.360+-.0100 AMP=1.'
chsimu(48)= 'cho1 @ 3.185+-.01 FWHM=.03<.05+-.01 AMP=1.'
chsimu(49)= 'cho2 @ 3.185+-.01 FWHM=.07<.09+-.01 AMP=1.'
chsimu(50)= 'cho3 @ 3.185+-.01 FWHM=.11<.13+-.01 AMP=1.'
chsimu(51)= 'cho4 @ 3.185+-.01 FWHM=.15<.17+-.01 AMP=1.'
chsimu(52)= 'cho5 @ 3.185+-.01 FWHM=.19<.21+-.01 AMP=1.'
chsimu(53)= 'glycg1 @ 3.82+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(54)= 'glycg2 @ 3.75+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(55)= 'glycg3 @ 3.68+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(56)= 'glycg4 @ 3.61+-.01 FWHM=.09<.11+-.01 AMP=1.'
dkntmn(2)= 99.
endpha= .true.
fwhmmx= .4
fwhmst= .3
gauss_rt2= .false.
incsmx= 1
idgppm= 2
ncombi= 14
ngrsh= 7
nnot2= 3
nobasi= .true.
nratio= 0
nrefpk(2)= 1
nsidmn= 1
nsidmx= 1
nsimul= 56
onlyco= .true.
ppmref(1,2)= 1.28
if (ppmst .lt. -9998.) ppmst = 3.6
if (ppmend .gt. 9998.) ppmend = -1.
if (ppmst - ppmend .ge. 6.4) then
nsubtk= 5
xstep= 1.
end if
if (dowatr .and. ppmst .ge. 5.) then
chuse1(1)= 'L13a'
chuse1(2)= 'L13b'
chuse1(3)= 'L13c'
chuse1(4)= 'L13d'
chuse1(5)= 'L13e'
chuse1(6)= 'L13f'
chuse1(7)= 'W1'
chuse1(8)= 'W2'
chuse1(9)= 'W3'
chuse1(10)= 'W4'
chuse1(11)= 'W5'
chuse1(12)= 'W6'
chuse1(13)= 'W7'
chuse1(14)= 'W8'
chuse1(15)= 'W9'
namrel= 'Water'
nuse1= 15
else
chuse1(1)= 'L20a'
chuse1(2)= 'L20b'
chuse1(3)= 'L20c'
chuse1(4)= 'L13a'
chuse1(5)= 'L13b'
chuse1(6)= 'L13c'
chuse1(7)= 'L13d'
chuse1(8)= 'L13e'
chuse1(9)= 'L13f'
chuse1(10)= 'L09a'
chuse1(11)= 'L09b'
chuse1(12)= 'L09c'
chuse1(13)= 'L09d'
chuse1(14)= 'L09e'
nchles= 2
nuse1= 14
if (ppmst .ge. 5.) then
namrel= 'Lip09'
ppmgap(1,1)= 5.
ppmgap(2,1)= 3.6
else
namrel= 'Lip23'
ralinc= 1.4
rfwhcc= 0.
rrt2mq= .25
end if
end if
prmnmx(1,1)= .5
prmnmx(2,1)= .95
sdgrsh(1)= .003
sdgrsh(2)= .003
sdgrsh(3)= .003
sdgrsh(4)= .003
sdgrsh(5)= .003
sdgrsh(6)= .002
sdgrsh(7)= .003
sdsmoo(3)=.03
c ---------------------------------------------------------------------
c SHIFMN(1) (PPMREF=4.65): searches above 4.65; practically no limit.
c SHIFMN(2) (PPMREF=1.28): do not hit Cho instead of Lip13.
c SHIFMX(1): do not hit Cho instead of water (but usually water>Cho)
c SHIFMX(2): searches below 1.28; practically no limit.
c Only go halfway, since these limits implicitly assume that there is
c no referencing shift.
c ---------------------------------------------------------------------
shifmn(1)= -4.
shifmn(2)= -1.
shifmx(1)= 1.
shifmx(2)= 2.5
useany= .true.
vitro= .true.
wconc= .5
end if
c 66666666666666666666666666666666666666666666666666666666666666666666666
c Complete settings for *-6. L43 & L41; L20 out of & cho into Prel;
c RLESMO=1.5
c 66666666666666666666666666666666666666666666666666666666666666666666666
if (sptype(:7) .eq. 'lipid-6' .or.
1 sptype(:7) .eq. 'liver-6' .or.
2 sptype(:8) .eq. 'breast-6') then
is_sptype= .true.
atth2o= 1.
chcomb(1)= 'L16a+L16b+L16c+L16d+L13a+L13b+L13c+L13d+L13e+L13f+L
109a+L09b+L09c+L09d+L09e'
chcomb(2)= 'L16a+L16b+L16c+L16d+L13a+L13b+L13c+L13d+L13e+L13f'
chcomb(3)= 'L28a+L28b+L28c+L28d+L23a+L23b+L23c+L23d+L21a+L21b+L
121c+L21d'
chcomb(4)= 'L13f+L13e+L13d+L13c+L13b+L13a'
chcomb(5)= 'L09e+L09d+L09c+L09b+L09a'
chcomb(6)= 'L16a+L16b+L16c+L16d'
chcomb(7)= 'L21a+L21b+L21c+L21d'
chcomb(8)= 'L23a+L23b+L23c+L23d'
chcomb(9)= 'L28a+L28b+L28c+L28d'
chcomb(10)= 'L53a+L53b+L53c+L53d+L52a+L52b+L52c+L52d'
chcomb(11)= 'W1+W2+W3+W4+W5+W6+W7+W8+W9'
chcomb(12)= 'cho1+cho2+cho3+cho4+cho5'
chcomb(13)= 'L43a+L43b'
chcomb(14)= 'L41a+L41b'
chcomb(15)= 'glycg1+glycg2+glycg3+glycg4'
chcomb(16)= 'L53a+L53b+L53c+L53d'
chcomb(17)= 'L52a+L52b+L52c+L52d'
chcom2(1)= 'L16+L09+L13'
chcom2(2)= 'Lip16+Lip13'
chcom2(3)= 'L28+L23+L21'
chcom2(4)= 'Lip13'
chcom2(5)= 'Lip09'
chcom2(6)= 'Lip16'
chcom2(7)= 'Lip21'
chcom2(8)= 'Lip23'
chcom2(9)= 'Lip28'
chcom2(10)= 'Lip53+Lip52'
chcom2(11)= 'Water'
chcom2(12)= 'Cho'
chcom2(13)= 'Lip43'
chcom2(14)= 'Lip41'
chcom2(15)= 'Glycg'
chcom2(16)= 'Lip53'
chcom2(17)= 'Lip52'
chgrsh(1)= 'L28'
chgrsh(2)= 'L23'
chgrsh(3)= 'L21'
chgrsh(4)= 'L13'
chgrsh(5)= 'L09'
chgrsh(6)= 'cho'
chgrsh(7)= 'L16'
chgrsh(8)= 'L43'
chgrsh(9)= 'L41'
chgrsh(10)= 'W'
chless(1)= 'L09'
chless(2)= 'L20'
chnot2(1)= 'L20a'
chnot2(2)= 'L20b'
chnot2(3)= 'L20c'
chrato(1)= 'L41a/L43a = 1. +- .02'
chrato(2)= 'L41b/L43b = 1. +- .02'
chsimu(1)= 'L53a @ 5.31+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(2)= 'L53b @ 5.31+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(3)= 'L53c @ 5.31+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(4)= 'L53d @ 5.31+-.02 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(5)= 'L52a @ 5.21+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(6)= 'L52b @ 5.21+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(7)= 'L52c @ 5.21+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(8)= 'L52d @ 5.21+-.02 FWHM=.27<.290+-.0100 AMP=1.'
if (roomt) then
chsimu(9)= 'W1 @ 4.83+-.03 FWHM=.01<.04+-.015 AMP=1.'
chsimu(10)= 'W2 @ 4.83+-.03 FWHM=.05<.1+-.025 AMP=1.'
chsimu(11)= 'W3 @ 4.83+-.03 FWHM=.15<.2+-.025 AMP=1.'
chsimu(12)= 'W4 @ 4.83+-.03 FWHM=.25<.3+-.025 AMP=1.'
chsimu(13)= 'W5 @ 4.83+-.03 FWHM=.35<.4+-.025 AMP=1.'
chsimu(14)= 'W6 @ 4.83+-.03 FWHM=.45<.5+-.025 AMP=1.'
chsimu(15)= 'W7 @ 4.83+-.03 FWHM=.55<.6+-.025 AMP=1.'
chsimu(16)= 'W8 @ 4.83+-.03 FWHM=.65<.7+-.025 AMP=1.'
chsimu(17)= 'W9 @ 4.83+-.03 FWHM=.75<.8+-.025 AMP=1.'
else
chsimu(9)= 'W1 @ 4.65+-.03 FWHM=.01<.04+-.015 AMP=1.'
chsimu(10)= 'W2 @ 4.65+-.03 FWHM=.05<.1+-.025 AMP=1.'
chsimu(11)= 'W3 @ 4.65+-.03 FWHM=.15<.2+-.025 AMP=1.'
chsimu(12)= 'W4 @ 4.65+-.03 FWHM=.25<.3+-.025 AMP=1.'
chsimu(13)= 'W5 @ 4.65+-.03 FWHM=.35<.4+-.025 AMP=1.'
chsimu(14)= 'W6 @ 4.65+-.03 FWHM=.45<.5+-.025 AMP=1.'
chsimu(15)= 'W7 @ 4.65+-.03 FWHM=.55<.6+-.025 AMP=1.'
chsimu(16)= 'W8 @ 4.65+-.03 FWHM=.65<.7+-.025 AMP=1.'
chsimu(17)= 'W9 @ 4.65+-.03 FWHM=.75<.8+-.025 AMP=1.'
end if
chsimu(18)= '[email protected]+-.004 FWHM=.04<.08+-.02 AMP=1.'
chsimu(19)= '[email protected]+-.004 FWHM=.12<.16+-.02 AMP=1.'
chsimu(20)= '[email protected]+-.004 FWHM=.04<.08+-.02 AMP=1.'
chsimu(21)= '[email protected]+-.004 FWHM=.12<.16+-.02 AMP=1.'
chsimu(22)= 'L28a @ 2.75+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(23)= 'L28b @ 2.75+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(24)= 'L28c @ 2.75+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(25)= 'L28d @ 2.75+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(26)= 'L23a @ 2.23+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(27)= 'L23b @ 2.23+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(28)= 'L23c @ 2.23+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(29)= 'L23d @ 2.23+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(30)= 'L21a @ 2.02+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(31)= 'L21b @ 2.02+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(32)= 'L21c @ 2.02+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(33)= 'L21d @ 2.02+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(34)= 'L20a @ 2.02+-.03 FWHM=.07<.1+-.03 AMP=.58
1 @ 2.23 FWHM=.07 AMP=.29 @ 2.75 FWHM=.060 AMP=.13'
chsimu(35)= 'L20b @ 2.02+-.03 FWHM=.17<.2+-.03 AMP=.58
1 @ 2.23 FWHM=.17 AMP=.29 @ 2.75 FWHM=.146 AMP=.13'
chsimu(36)= 'L20c @ 2.02+-.03 FWHM=.27<.3+-.03 AMP=.58
1 @ 2.23 FWHM=.27 AMP=.29 @ 2.75 FWHM=.231 AMP=.13'
chsimu(37)= 'L16a @ 1.58+-.01 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(38)= 'L16b @ 1.58+-.01 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(39)= 'L16c @ 1.58+-.01 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(40)= 'L16d @ 1.58+-.01 FWHM=.27<.290+-.0100 AMP=1.'
chsimu(41)= 'L13a @ 1.28+-.02 FWHM=.03<.050+-.0100 AMP=1.'
chsimu(42)= 'L13b @ 1.28+-.02 FWHM=.07<.105+-.0175 AMP=1.'
chsimu(43)= 'L13c @ 1.28+-.02 FWHM=.14<.175+-.0175 AMP=1.'
chsimu(44)= 'L13d @ 1.28+-.02 FWHM=.21<.245+-.0175 AMP=1.'
chsimu(45)= 'L13e @ 1.28+-.02 FWHM=.28<.315+-.0175 AMP=1.'
chsimu(46)= 'L13f @ 1.28+-.02 FWHM=.35<.370+-.0100 AMP=1.'
chsimu(47)= 'L09a @ .87+-.02 FWHM=.06<.095+-.0175 AMP=1.'
chsimu(48)= 'L09b @ .87+-.02 FWHM=.13<.165+-.0175 AMP=1.'
chsimu(49)= 'L09c @ .87+-.02 FWHM=.20<.235+-.0175 AMP=1.'
chsimu(50)= 'L09d @ .87+-.02 FWHM=.27<.305+-.0175 AMP=1.'
chsimu(51)= 'L09e @ .87+-.02 FWHM=.34<.360+-.0100 AMP=1.'
chsimu(52)= 'cho1 @ 3.185+-.01 FWHM=.03<.05+-.01 AMP=1.'
chsimu(53)= 'cho2 @ 3.185+-.01 FWHM=.07<.09+-.01 AMP=1.'
chsimu(54)= 'cho3 @ 3.185+-.01 FWHM=.11<.13+-.01 AMP=1.'
chsimu(55)= 'cho4 @ 3.185+-.01 FWHM=.15<.17+-.01 AMP=1.'
chsimu(56)= 'cho5 @ 3.185+-.01 FWHM=.19<.21+-.01 AMP=1.'
chsimu(57)= 'glycg1 @ 3.82+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(58)= 'glycg2 @ 3.75+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(59)= 'glycg3 @ 3.68+-.01 FWHM=.09<.11+-.01 AMP=1.'
chsimu(60)= 'glycg4 @ 3.61+-.01 FWHM=.09<.11+-.01 AMP=1.'
dkntmn(2)= 1.867
endpha= .true.
fwhmmx= .4
fwhmst= .3
gauss_rt2= .false.
incsmx= 1
isdbol= 5
ncombi= 17
ngrsh= 10
nnot2= 3
nobasi= .true.
nratio= 2
nrefpk(2)= 1
nsidmn= 1
nsidmx= 1
nsimul= 60
onlyco= .true.
ppmref(1,2)= 1.28
if (ppmst .lt. -9998.) ppmst = 3.6
if (ppmend .gt. 9998.) ppmend = -2.
if (ppmst - ppmend .ge. 6.4) then
nsubtk= 5
xstep= 1.
end if
if (dowatr .and. ppmst .ge. 5.) then
chuse1(1)= 'L13a'
chuse1(2)= 'L13b'
chuse1(3)= 'L13c'
chuse1(4)= 'L13d'
chuse1(5)= 'L13e'
chuse1(6)= 'L13f'
chuse1(7)= 'W1'
chuse1(8)= 'W2'
chuse1(9)= 'W3'
chuse1(10)= 'W4'
chuse1(11)= 'W5'
chuse1(12)= 'W6'
chuse1(13)= 'W7'
chuse1(14)= 'W8'
chuse1(15)= 'W9'
namrel= 'Water'
nuse1= 15
else
chuse1(1)= 'L13a'
chuse1(2)= 'L13b'
chuse1(3)= 'L13c'
chuse1(4)= 'L13d'
chuse1(5)= 'L13e'
chuse1(6)= 'L13f'
chuse1(7)= 'L09a'
chuse1(8)= 'L09b'
chuse1(9)= 'L09c'
chuse1(10)= 'L09d'
chuse1(11)= 'L09e'
chuse1(12)= 'cho1'
chuse1(13)= 'cho2'
chuse1(14)= 'cho3'
chuse1(15)= 'cho4'
chuse1(16)= 'cho5'
chuse1(17)= 'L20a'
chuse1(18)= 'L20b'
chuse1(19)= 'L20c'
namrel= 'Lip13'
nchles= 1
nuse1= 16
rlesmo= 1.5
if (ppmst .ge. 5.) then
ppmgap(1,1)= 5.
ppmgap(2,1)= 3.6
ppmsep(1)= 4.3
else
ralinc= 1.4
rfwhcc= 0.
rrt2mq= .25
end if
end if
if (ppmst .lt. 5.) idgppm= 2
prmnmx(1,1)= .5
prmnmx(2,1)= .95
sdgrsh(1)= .003
sdgrsh(2)= .003
sdgrsh(3)= .003
sdgrsh(4)= .003
sdgrsh(5)= .003