def May7(): figure() a = RamanSpectrum('/home/chris/Documents/DataWeiss/150507/150507_01.txt') a.normalize() a.plot() ics('/home/chris/Orca/CdTP_bridge/CdTP_bridgeDFT.out',normalize = True) title('thiophenol') figure() a = RamanSpectrum('/home/chris/Documents/DataWeiss/150507/150507_03.txt') a.normalize() a.plot() i = RamanSpectrum('/home/chris/Documents/DataWeiss/150508/150508_02.txt') i[:]/=1200 i.smooth() i.autobaseline((70,450),leaveout=(70,340),order = 4) i.autobaseline((450,1650),order = 2, join='start') i.plot() ics('/home/chris/Orca/CdClTP/CdClTP.out',normalize = True,labelpeaks = False) figure() a = RamanSpectrum('/home/chris/Documents/DataWeiss/150507/150507_06.txt') ## bromocomplex a.autobaseline((70,450),leaveout=(70,340),order = 4) a.autobaseline((450,1650),order = 2, join='start') a.normalize() a.plot() i = RamanSpectrum('/home/chris/Documents/DataWeiss/150508/150508_08.txt') ## bromo on dots i[:]/=1200 i.smooth() i.autobaseline((70,450),leaveout=(70,340),order = 4) i.autobaseline((450,1650),order = 2, join='start') i.plot() ics('/home/chris/Orca/CdBrTP/CdBrTP.out',normalize = True,labelpeaks = False) return 0
def thiophenolreffits(): e = RamanSpectrum('/home/chris/Documents/DataWeiss/150430/150430_08.txt') d = RamanSpectrum('/home/chris/Documents/DataWeiss/150430/150430_14.txt') a = RamanSpectrum('/home/chris/Documents/DataWeiss/150424/150424_06.txt') c = RamanSpectrum('/home/chris/Documents/DataWeiss/141014/4_methoxythiophenol.spe') b = RamanSpectrum('/home/chris/Documents/DataWeiss/141007/1_methylbenzenethiol.spe') a.normalize() b.normalize() c.normalize() d.normalize() e.normalize() ax1 = gca() a[:]+=0 b[:]+=1.1 c[:]+=2.2 d[:]+=3.3 e[:]+=4.4 a.plot(marker = 'o',markersize = 1) b.plot(marker = 'o',markersize = 1) c.plot(marker = 'o',markersize = 1) d.plot(marker = 'o',markersize = 1) e.plot(marker = 'o',markersize = 1) ylim(0,6) xlim(68,1980) a_list = list() b_list = list() c_list = list() d_list = list() e_list = list() for w in (541,628,734,1180,1300): print w z = fitspectrum(a,(w-30,w+30),'OneGaussian', [0.5, w,50, 0,50]) if z ==-1: print 'fit awry' else: a_list.append(z[0]) plot(z[1], z[2]) z = fitspectrum(a,(1540,1600),'TwoGaussian', [1,1, 1561,1574,10,10,0,0]) if z ==-1: print 'fit awry' else: a_list.append(z[0]) plot(z[1], z[2]) z = fitspectrum(a,(1020,1120),'FourGaussian', [1,1,1,1,1060,1074, 1090, 1100,20,20,20,20,0,0]) if z ==-1: print 'fit awry' else: a_list.append(z[0]) plot(z[1], z[2]) ############################################################### for w in (647,803,1104,1191,1220,1598): print w z = fitspectrum(b,(w-30,w+30),'OneGaussian', [0.5, w,50, 0,1.1]) if z ==-1: print 'fit awry' else: b_list.append(z[0]) plot(z[1], z[2]) ############################################################### for w in (206,499,623,636,795,1088,1178,1280,1591): print w print type(c) z= fitspectrum(c,(w-30,w+30),'OneGaussian', [1, w,50, 0,2.2]) if z ==-1: print 'fit awry' else: c_list.append(z[0]) plot(z[1], z[2]) ############################################################### for w in (262,496,538,628,724,1066,1087,1177,1561): print w z= fitspectrum(d,(w-30,w+30),'OneGaussian', [1, w,50, 0,3.3]) if z ==-1: print 'fit awry' else: d_list.append(z[0]) plot(z[1], z[2]) ############################################################### for w in (242,631,813,1083,1157,1588): print w z= fitspectrum(e,(w-30,w+30),'OneGaussian', [1, w,50, 0,4.4]) if z ==-1: print 'fit awry' else: e_list.append(z[0]) plot(z[1], z[2]) ################################################### f = open('/home/chris/Documents/DataWeiss/150430/thiophenolsRefs.txt', 'w') f.write('\n\nchloro\n\n') for i in a_list: f.write(str(i[0])+'\n') f.write('\n\ncmethyl\n\n') for i in b_list: f.write(str(i[0])+'\n') f.write('\n\nmethoxy\n\n') for i in c_list: f.write(str(i[0])+'\n') f.write('\n\ncbromo\n\n') for i in d_list: f.write(str(i[0])+'\n') f.write('\n\ncfluoro\n\n') for i in e_list: f.write(str(i[0])+'\n') f.close() # fitspectrum(spectrum, rnge, func, guess) return (a_list,b_list,c_list,d_list,e_list)