-
Notifications
You must be signed in to change notification settings - Fork 0
/
Oct13.py
156 lines (136 loc) · 5.52 KB
/
Oct13.py
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
# -*- coding: utf-8 -*-
"""
Created on Wed Oct 14 09:29:02 2015
@author: chris
"""
import ramanTools.RamanSpectrum as rs
import UVVistools as uv
import weissdatavariables
def Oct13():
a= loadtxt('/home/chris/Dropbox/DataWeiss/151013/NMR samples.csv', delimiter = ',', unpack = True, skiprows=1)
for i in range(1,6):
r = polyfit(a[0,0:100],a[i,0:100],1)
a[i]-=rs.polyeval(r,a[0])
peak = uv.findpeak(a[0],a[i],(410,420))
print peak
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
print 'diam', diameter
epsilon = 21536*diameter**2.3
print 'eps', epsilon
print 'conc', 5*peak[1]/epsilon
plot(a[0],a[i])
legend(['10.5','9.5','9.3','8.6','6.8'])
return 0
def Oct17():
a= loadtxt('/home/chris/Dropbox/DataWeiss/151017/thioldots.csv', delimiter = ',', unpack = True, skiprows=1, usecols = (0,6,3,1,2,4,5))
for i in range(1,7):
r = polyfit(a[0,0:100],a[i,0:100],1)
a[i]-=rs.polyeval(r,a[0])
peak = uv.findpeak(a[0],a[i],(410,420))
#print peak
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
#print 'diam', diameter
epsilon = 21536*diameter**2.3
# print 'eps', epsilon
print 'CONC', 5*peak[1]/epsilon
plot(a[0],a[i])
legend(['4.2','6.0',',6.4','7.7','9.7','11.5'])
print 'THIOL EXCHANGE'
a= loadtxt('/home/chris/Dropbox/DataWeiss/151017/thiolcapped doits.csv', delimiter = ',', unpack = True, skiprows=1, usecols = (0,1))
r = polyfit(a[0,0:100],a[1,0:100],1)
a[1]-=rs.polyeval(r,a[0])
peak = uv.findpeak(a[0],a[1],(410,420))
#print peak
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
#print 'diam', diameter
epsilon = 21536*diameter**2.3
# print 'eps', epsilon
print 'CONC', 5*peak[1]/epsilon
a= loadtxt('/home/chris/Dropbox/DataWeiss/151017/thioldots.csv', delimiter = ',', unpack = True, skiprows=1, usecols = (0,3,1,2,4,5,6))
for i in range(1,7):
r = polyfit(a[0,0:100],a[i,0:100],1)
a[i]-=rs.polyeval(r,a[0])
peak = uv.findpeak(a[0],a[i],(410,420))
#print peak
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
#print 'diam', diameter
epsilon = 21536*diameter**2.3
# print 'eps', epsilon
print 'CONC', 5*peak[1]/epsilon
plot(a[0],a[i])
legend(['200','400',',800','2000','3200','4000'])
return 0
def Oct17NMRfitting():
# a = loadtxt('/home/chris/Dropbox/DataWeiss/151020/MPAexchange on HCN_1000eq.csv',skiprows = 1, usecols = (0,1), delimiter = ',', unpack = True)
# `r = RamanSpectrum(pandas.Series(a[1],a[0]))
# w=1E-5
# g = [0.05,0.03,0.05,.03,.1,.03,.05,.03,.05,1.38,1.39,1.395,1.405,1.41,1.42,1.425,1.43,1.44,w,w,w,w,w,w,w,w,w,0,0]
# s = fitspectrum(r,(1.34,1.46), 'xGaussian', g)
# clf()
# r.plot()
# for i in s.peaks: plot(s.x,i)
# plot(s.x,s.y)
# print s.areas
# xlim(1.34,1.49)
# ylim(-0.01,0.1)
# a = loadtxt('/home/chris/Dropbox/DataWeiss/151020/MPAexchange on HCN_100eq.csv',skiprows = 1, usecols = (0,1), delimiter = ',', unpack = True)
# r = RamanSpectrum(pandas.Series(a[1],a[0]))
# r.name = ''
# w=1E-5
# a = 0.04
# g = [a,a,a,a,a,a,a,a,a,a,a,1.38,1.385,1.392,1.398,1.405,1.41,1.412,1.42,1.43,1.435,1.44,w,w,w,w,w,w,w,w,w,w,w,0,0]
# # s = fitspectrum(r,(1.34,1.46), 'xGaussian', g)
#
# r.plot()
# for i in s.peaks: plot(s.x,i)
# plot(s.x,s.y)
# print s.areas
# xlim(1.34,1.49)
# ylim(-0.01,0.1)
a = loadtxt('/home/chris/Dropbox/DataWeiss/151020/MPAexchange on HCN_100eq.csv',skiprows = 1, usecols = (0,1), delimiter = ',', unpack = True)
r = RamanSpectrum(pandas.Series(a[1],a[0]))
r.name = ''
w=1E-5
a = 0.04
g = [a,0.05,a,a,a,a,a,a,a,a,a,1.725,1.73,1.738,1.743,1.745,1.75,1.755,1.765,1.77,1.78,1.785,w,w,w,w,w,w,w,w,w,w,w,0,0]
s = fitspectrum(r,(1.70,1.80), 'xGaussian', g)
clf()
r.plot()
for i in s.peaks: plot(s.x,i)
plot(s.x,s.y)
print s.params[0]
xlim(1.70,1.80)
ylim(-0.01,0.1)
return s.areas
def Oct29PPATitrationUVVis():
a = loadtxt('/home/chris/Dropbox/DataWeiss/151029/151029UVVis.csv', delimiter = ',', unpack=True, skiprows=1)
for i in range(1,8):
a[i]-=a[i,0]
peak = uv.findpeak(a[0],a[i],(410,420))
print peak
plot(a[0],a[i])
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
print 'diam', diameter
epsilon = 21536*diameter**2.3
# print 'eps', epsilon
print 'CONC', 5*peak[1]/epsilon
legend(['vial0','vial1','vial2','vial3','vial4','vial5','vial6',])
ylabel('Absorbance')
xlabel('wavelength (nm)')
return 0
def Oct30PPATitrationUVVis():
a = loadtxt('/home/chris/Dropbox/DataWeiss/151030/151030PPAtitration.csv', delimiter = ',', unpack=True, skiprows=1)
for i in range(1,11):
a[i]-=a[i,0]
peak = uv.findpeak(a[0],a[i],(410,420))
print peak
plot(a[0],a[i])
diameter = -0.000000066521*peak[0]**3+0.00019557*peak[0]**2-0.092352*peak[0]+13.29
#print 'diam', diameter
epsilon = 21536*diameter**2.3
# print 'eps', epsilon
print 'CONC', 5*peak[1]/epsilon
legend(['vial0','vial1','vial2','vial3','vial4','vial5','vial6','vial7','vial8','vial9', 'vial10',])
ylabel('Absorbance')
xlabel('wavelength (nm)')
return 0