Suddhasattwa Ghosh
Reputation: 173
Plotting XRD pattern in Gnuplot
I wish to plot a XRD pattern using Gnuplot. The data file is given below
# User :
# Journal :
# Sample Details :
# Col 1: 2theta (deg.), Col 2: Intensity (a.u.)
20 88
20.05 92
20.1 96
20.15 88
20.2 84
20.25 100
20.3 94
20.35 84
20.4 78
20.45 81
20.5 86
20.55 92
20.6 85
20.65 74
20.7 83
20.75 74
20.8 87
20.85 67
20.9 85
20.95 83
21 90
21.05 81
21.1 87
21.15 84
21.2 83
21.25 84
21.3 86
21.35 92
21.4 92
21.45 73
21.5 97
21.55 96
21.6 88
21.65 95
21.7 93
21.75 83
21.8 91
21.85 91
21.9 76
21.95 85
22 89
22.05 87
22.1 72
22.15 85
22.2 71
22.25 68
22.3 75
22.35 63
22.4 64
22.45 76
22.5 72
22.55 78
22.6 62
22.65 80
22.7 80
22.75 78
22.8 85
22.85 62
22.9 74
22.95 84
23 73
23.05 76
23.1 83
23.15 48
23.2 74
23.25 79
23.3 75
23.35 70
23.4 94
23.45 80
23.5 79
23.55 69
23.6 73
23.65 55
23.7 72
23.75 59
23.8 87
23.85 76
23.9 70
23.95 76
24 74
24.05 76
24.1 89
24.15 79
24.2 84
24.25 72
24.3 69
24.35 74
24.4 72
24.45 85
24.5 65
24.55 85
24.6 68
24.65 71
24.7 70
24.75 70
24.8 75
24.85 73
24.9 79
24.95 76
25 78
25.05 68
25.1 67
25.15 62
25.2 72
25.25 65
25.3 78
25.35 74
25.4 67
25.45 77
25.5 70
25.55 82
25.6 80
25.65 64
25.7 71
25.75 67
25.8 70
25.85 73
25.9 80
25.95 69
26 61
26.05 82
26.1 86
26.15 83
26.2 88
26.25 68
26.3 78
26.35 66
26.4 71
26.45 69
26.5 61
26.55 73
26.6 74
26.65 83
26.7 72
26.75 82
26.8 84
26.85 72
26.9 68
26.95 72
27 63
27.05 66
27.1 68
27.15 65
27.2 75
27.25 72
27.3 66
27.35 58
27.4 67
27.45 73
27.5 74
27.55 84
27.6 80
27.65 82
27.7 70
27.75 71
27.8 70
27.85 76
27.9 73
27.95 85
28 82
28.05 75
28.1 70
28.15 85
28.2 80
28.25 96
28.3 126
28.35 173
28.4 219
28.45 270
28.5 214
28.55 158
28.6 105
28.65 78
28.7 75
28.75 82
28.8 83
28.85 74
28.9 79
28.95 77
29 61
29.05 75
29.1 75
29.15 65
29.2 69
29.25 79
29.3 68
29.35 78
29.4 74
29.45 57
29.5 75
29.55 65
29.6 69
29.65 83
29.7 72
29.75 69
29.8 65
29.85 68
29.9 89
29.95 79
30 84
30.05 110
30.1 129
30.15 146
30.2 150
30.25 136
30.3 117
30.35 81
30.4 72
30.45 85
30.5 75
30.55 71
30.6 70
30.65 72
30.7 87
30.75 67
30.8 71
30.85 75
30.9 80
30.95 76
31 78
31.05 72
31.1 66
31.15 85
31.2 61
31.25 62
31.3 69
31.35 75
31.4 51
31.45 48
31.5 55
31.55 77
31.6 66
31.65 84
31.7 64
31.75 69
31.8 74
31.85 53
31.9 77
31.95 68
32 74
32.05 53
32.1 67
32.15 61
32.2 68
32.25 77
32.3 62
32.35 57
32.4 62
32.45 62
32.5 62
32.55 66
32.6 56
32.65 55
32.7 62
32.75 61
32.8 67
32.85 74
32.9 49
32.95 66
33 82
33.05 57
33.1 59
33.15 61
33.2 62
33.25 74
33.3 60
33.35 72
33.4 66
33.45 71
33.5 58
33.55 66
33.6 59
33.65 66
33.7 53
33.75 70
33.8 52
33.85 66
33.9 58
33.95 65
34 47
34.05 51
34.1 56
34.15 55
34.2 77
34.25 70
34.3 64
34.35 59
34.4 62
34.45 51
34.5 62
34.55 48
34.6 45
34.65 59
34.7 65
34.75 64
34.8 83
34.85 75
34.9 125
34.95 149
35 152
35.05 120
35.1 84
35.15 76
35.2 70
35.25 63
35.3 68
35.35 51
35.4 64
35.45 62
35.5 58
35.55 63
35.6 67
35.65 68
35.7 62
35.75 58
35.8 59
35.85 48
35.9 53
35.95 55
36 54
36.05 56
36.1 49
36.15 53
36.2 66
36.25 60
36.3 63
36.35 61
36.4 48
36.45 67
36.5 61
36.55 50
36.6 48
36.65 46
36.7 70
36.75 54
36.8 62
36.85 62
36.9 45
36.95 56
37 44
37.05 59
37.1 58
37.15 53
37.2 49
37.25 49
37.3 54
37.35 51
37.4 48
37.45 49
37.5 56
37.55 47
37.6 53
37.65 50
37.7 47
37.75 48
37.8 64
37.85 61
37.9 56
37.95 44
38 44
38.05 43
38.1 45
38.15 51
38.2 61
38.25 48
38.3 39
38.35 58
38.4 50
38.45 56
38.5 49
38.55 54
38.6 47
38.65 47
38.7 46
38.75 49
38.8 43
38.85 50
38.9 51
38.95 60
39 69
39.05 46
39.1 68
39.15 44
39.2 42
39.25 46
39.3 52
39.35 43
39.4 46
39.45 52
39.5 57
39.55 46
39.6 48
39.65 47
39.7 51
39.75 61
39.8 48
39.85 53
39.9 59
39.95 46
40 53
40.05 51
40.1 49
40.15 56
40.2 49
40.25 50
40.3 52
40.35 58
40.4 62
40.45 99
40.5 119
40.55 161
40.6 135
40.65 163
40.7 130
40.75 105
40.8 80
40.85 68
40.9 53
40.95 55
41 53
41.05 54
41.1 59
41.15 56
41.2 53
41.25 52
41.3 46
41.35 47
41.4 44
41.45 57
41.5 49
41.55 48
41.6 42
41.65 45
41.7 46
41.75 48
41.8 44
41.85 51
41.9 45
41.95 54
42 44
42.05 46
42.1 43
42.15 53
42.2 50
42.25 38
42.3 42
42.35 51
42.4 51
42.45 42
42.5 36
42.55 36
42.6 53
42.65 44
42.7 38
42.75 45
42.8 55
42.85 33
42.9 50
42.95 58
43 48
43.05 46
43.1 51
43.15 44
43.2 58
43.25 47
43.3 47
43.35 59
43.4 42
43.45 50
43.5 50
43.55 45
43.6 48
43.65 51
43.7 38
43.75 51
43.8 57
43.85 49
43.9 59
43.95 40
44 41
44.05 39
44.1 37
44.15 43
44.2 43
44.25 52
44.3 50
44.35 46
44.4 41
44.45 48
44.5 44
44.55 40
44.6 47
44.65 39
44.7 49
44.75 49
44.8 44
44.85 38
44.9 44
44.95 53
45 46
45.05 51
45.1 31
45.15 38
45.2 51
45.25 42
45.3 47
45.35 46
45.4 37
45.45 66
45.5 53
45.55 40
45.6 45
45.65 39
45.7 47
45.75 39
45.8 45
45.85 38
45.9 48
45.95 42
46 35
46.05 46
46.1 45
46.15 34
46.2 55
46.25 39
46.3 35
46.35 50
46.4 32
46.45 49
46.5 50
46.55 36
46.6 46
46.65 51
46.7 41
46.75 41
46.8 53
46.85 54
46.9 50
46.95 43
47 44
47.05 61
47.1 36
47.15 43
47.2 48
47.25 38
47.3 46
47.35 48
47.4 51
47.45 42
47.5 51
47.55 37
47.6 40
47.65 49
47.7 33
47.75 36
47.8 41
47.85 49
47.9 39
47.95 42
48 58
48.05 51
48.1 43
48.15 48
48.2 46
48.25 34
48.3 44
48.35 39
48.4 44
48.45 46
48.5 35
48.55 35
48.6 51
48.65 43
48.7 45
48.75 54
48.8 48
48.85 41
48.9 49
48.95 52
49 36
49.05 42
49.1 38
49.15 44
49.2 44
49.25 38
49.3 49
49.35 54
49.4 52
49.45 39
49.5 41
49.55 66
49.6 51
49.65 38
49.7 34
49.75 52
49.8 46
49.85 60
49.9 47
49.95 45
50 68
50.05 66
50.1 68
50.15 89
50.2 133
50.25 137
50.3 125
50.35 124
50.4 103
50.45 88
50.5 72
50.55 59
50.6 56
50.65 46
50.7 39
50.75 51
50.8 27
50.85 45
50.9 41
50.95 43
51 51
51.05 49
51.1 45
51.15 38
51.2 48
51.25 43
51.3 42
51.35 44
51.4 45
51.45 49
51.5 40
51.55 43
51.6 37
51.65 50
51.7 47
51.75 37
51.8 39
51.85 43
51.9 42
51.95 40
52 45
52.05 34
52.1 32
52.15 43
52.2 37
52.25 47
52.3 62
52.35 36
52.4 45
52.45 36
52.5 37
52.55 38
52.6 37
52.65 35
52.7 38
52.75 47
52.8 40
52.85 50
52.9 50
52.95 44
53 44
53.05 35
53.1 46
53.15 43
53.2 40
53.25 57
53.3 29
53.35 39
53.4 39
53.45 43
53.5 51
53.55 44
53.6 53
53.65 40
53.7 41
53.75 59
53.8 46
53.85 46
53.9 57
53.95 52
54 48
54.05 50
54.1 40
54.15 42
54.2 46
54.25 48
54.3 47
54.35 42
54.4 49
54.45 43
54.5 43
54.55 54
54.6 44
54.65 40
54.7 45
54.75 34
54.8 42
54.85 40
54.9 34
54.95 43
55 51
55.05 56
55.1 42
55.15 37
55.2 41
55.25 49
55.3 53
55.35 46
55.4 47
55.45 39
55.5 43
55.55 43
55.6 41
55.65 38
55.7 36
55.75 55
55.8 45
55.85 37
55.9 47
55.95 50
56 46
56.05 51
56.1 51
56.15 56
56.2 31
56.25 44
56.3 41
56.35 45
56.4 45
56.45 49
56.5 45
56.55 60
56.6 30
56.65 38
56.7 51
56.75 54
56.8 45
56.85 38
56.9 40
56.95 41
57 36
57.05 35
57.1 45
57.15 41
57.2 49
57.25 36
57.3 38
57.35 43
57.4 43
57.45 41
57.5 42
57.55 42
57.6 41
57.65 39
57.7 37
57.75 48
57.8 42
57.85 56
57.9 45
57.95 39
58 51
58.05 40
58.1 47
58.15 39
58.2 46
58.25 37
58.3 41
58.35 36
58.4 50
58.45 42
58.5 58
58.55 36
58.6 59
58.65 57
58.7 57
58.75 68
58.8 61
58.85 68
58.9 58
58.95 54
59 53
59.05 59
59.1 48
59.15 49
59.2 42
59.25 49
59.3 45
59.35 38
59.4 44
59.45 54
59.5 37
59.55 52
59.6 62
59.65 70
59.7 73
59.75 88
59.8 69
59.85 62
59.9 60
59.95 51
60 59
60.05 51
60.1 45
60.15 45
60.2 39
60.25 55
60.3 48
60.35 45
60.4 34
60.45 47
60.5 32
60.55 40
60.6 40
60.65 54
60.7 35
60.75 50
60.8 40
60.85 34
60.9 39
60.95 31
61 27
61.05 45
61.1 47
61.15 41
61.2 34
61.25 46
61.3 42
61.35 33
61.4 45
61.45 41
61.5 31
61.55 42
61.6 40
61.65 32
61.7 35
61.75 33
61.8 45
61.85 48
61.9 50
61.95 44
62 36
62.05 34
62.1 44
62.15 47
62.2 40
62.25 42
62.3 50
62.35 51
62.4 43
62.45 46
62.5 59
62.55 50
62.6 56
62.65 63
62.7 67
62.75 54
62.8 61
62.85 54
62.9 43
62.95 44
63 36
63.05 49
63.1 41
63.15 46
63.2 44
63.25 36
63.3 34
63.35 36
63.4 58
63.45 42
63.5 40
63.55 48
63.6 43
63.65 35
63.7 36
63.75 42
63.8 41
63.85 40
63.9 39
63.95 40
64 32
64.05 46
64.1 44
64.15 41
64.2 44
64.25 35
64.3 45
64.35 46
64.4 37
64.45 43
64.5 36
64.55 40
64.6 36
64.65 45
64.7 38
64.75 42
64.8 37
64.85 39
64.9 50
64.95 40
65 28
65.05 34
65.1 41
65.15 42
65.2 40
65.25 45
65.3 34
65.35 44
65.4 49
65.45 49
65.5 46
65.55 36
65.6 40
65.65 51
65.7 30
65.75 48
65.8 34
65.85 52
65.9 32
65.95 43
66 41
66.05 42
66.1 61
66.15 57
66.2 55
66.25 44
66.3 63
66.35 78
66.4 80
66.45 77
66.5 98
66.55 86
66.6 81
66.65 61
66.7 62
66.75 59
66.8 54
66.85 50
66.9 52
66.95 32
67 35
67.05 39
67.1 47
67.15 39
67.2 51
67.25 53
67.3 35
67.35 41
67.4 38
67.45 25
67.5 48
67.55 41
67.6 37
67.65 45
67.7 37
67.75 29
67.8 32
67.85 28
67.9 31
67.95 41
68 33
68.05 44
68.1 48
68.15 39
68.2 46
68.25 49
68.3 39
68.35 40
68.4 50
68.45 40
68.5 54
68.55 44
68.6 35
68.65 31
68.7 46
68.75 28
68.8 38
68.85 29
68.9 34
68.95 43
69 49
69.05 37
69.1 43
69.15 44
69.2 31
69.25 33
69.3 43
69.35 47
69.4 42
69.45 39
69.5 37
69.55 35
69.6 42
69.65 44
69.7 37
69.75 53
69.8 24
69.85 35
69.9 41
69.95 34
70 42
70.05 37
70.1 22
70.15 47
70.2 35
70.25 31
70.3 52
70.35 37
70.4 41
70.45 40
70.5 47
70.55 44
70.6 39
70.65 47
70.7 30
70.75 39
70.8 41
70.85 36
70.9 25
70.95 41
71 33
71.05 35
71.1 32
71.15 35
71.2 38
71.25 45
71.3 45
71.35 57
71.4 41
71.45 30
71.5 28
71.55 34
71.6 42
71.65 41
71.7 32
71.75 25
71.8 43
71.85 45
71.9 33
71.95 34
72 44
72.05 43
72.1 45
72.15 42
72.2 42
72.25 30
72.3 44
72.35 47
72.4 36
72.45 45
72.5 40
72.55 45
72.6 33
72.65 39
72.7 47
72.75 39
72.8 40
72.85 34
72.9 39
72.95 30
73 31
73.05 37
73.1 35
73.15 39
73.2 37
73.25 34
73.3 38
73.35 41
73.4 34
73.45 50
73.5 46
73.55 44
73.6 54
73.65 57
73.7 81
73.75 71
73.8 83
73.85 80
73.9 70
73.95 50
74 61
74.05 39
74.1 58
74.15 46
74.2 33
74.25 40
74.3 41
74.35 38
74.4 48
74.45 49
74.5 46
74.55 39
74.6 46
74.65 43
74.7 31
74.75 37
74.8 32
74.85 32
74.9 44
74.95 34
75 29
75.05 31
75.1 33
75.15 52
75.2 32
75.25 29
75.3 29
75.35 36
75.4 28
75.45 28
75.5 45
75.55 25
75.6 30
75.65 26
75.7 32
75.75 32
75.8 44
75.85 40
75.9 30
75.95 34
76 44
76.05 41
76.1 46
76.15 30
76.2 39
76.25 38
76.3 43
76.35 30
76.4 47
76.45 31
76.5 34
76.55 36
76.6 45
76.65 36
76.7 32
76.75 30
76.8 34
76.85 37
76.9 37
76.95 41
77 37
77.05 30
77.1 40
77.15 47
77.2 34
77.25 44
77.3 35
77.35 41
77.4 33
77.45 36
77.5 29
77.55 38
77.6 32
77.65 45
77.7 34
77.75 29
77.8 36
77.85 33
77.9 35
77.95 34
78 40
78.05 43
78.1 33
78.15 35
78.2 40
78.25 43
78.3 38
78.35 38
78.4 43
78.45 40
78.5 42
78.55 38
78.6 34
78.65 34
78.7 40
78.75 37
78.8 37
78.85 39
78.9 47
78.95 40
79 35
79.05 34
79.1 40
79.15 39
79.2 33
79.25 38
79.3 32
79.35 48
79.4 39
79.45 35
79.5 37
79.55 32
79.6 40
79.65 36
79.7 40
79.75 40
79.8 26
79.85 39
79.9 49
79.95 36
80 43
My script is provided below
set terminal postscript eps enhanced colour font 'Times-Roman,12' size 4in,3in
set output "XRD_E1.eps"
set style line 1 lt 1 lw 1 lc rgb "black"
set xtics out scale 1.5
set ytics out scale 1.5
set yrange [0:350]
set format y ''
set tics font ",16"
set xlabel "2{/Symbol \161} (deg.)" font ",16"
set ylabel "Intensity (a.u.)" font ",16"
set key inside right top
set key title "As prepared LiCl-KCl \n " font ",14"
##
set label 1 '(200)' font ",12" at 28.45, 280 point pt 7 ps 1.75 lt rgb "red" offset -0.50, 0.50 rotate by 90
set label 2 '(111)' font ",12" at 30.20, 160 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
set label 3 '(200)' font ",12" at 35.00, 160 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
set label 4 '(220)' font ",12" at 40.65, 173 point pt 7 ps 1.75 lt rgb "red" offset -0.50,0.50 rotate by 90
set label 5 '(220)' font ",12" at 50.25, 147 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
set label 6 '(400)' font ",12" at 58.85, 78 point pt 7 ps 1.75 lt rgb "red" offset -1.00,0.50 rotate by 90
set label 7 '(311)' font ",12" at 59.75, 98 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
set label 8 '(222)' font ",12" at 62.70, 77 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
set label 9 '(420)' font ",12" at 66.50, 108 point pt 7 ps 1.75 lt rgb "red" offset -0.50,0.50 rotate by 90
set label 10 '(222)' font ",12" at 73.80, 93 point pt 7 ps 1.75 lt rgb "blue" offset -0.50,0.50 rotate by 90
##
plot [10:90] 'XRD_E1.dat' u 1:2 w l ls 1 notitle
The script works fine. I only need to include the point types used in the plot in the key title with a proper spacing.
Secondly, is there a better way to plot and label than what is provided in the script? Thank you
Upvotes: 1
Views: 638
Answers (2)
theozh
Reputation: 26123
@Suddhasattwa Ghosh, in case this is still of interest, you can simply plot your marks with labels point (check help labels). Put your peak data into a datablock or in separate files.
Script:
### print with labels and points
reset session
FILE = 'XRD_E1.dat'
set tics font ",16"
set xlabel "2{/Symbol \161} (deg.)" font ",16"
set xtics out scale 1.5
set ylabel "Intensity (a.u.)" font ",16"
set yrange [0:350]
set format y ''
set ytics out scale 1.5
set key inside right top noautotitle font ",12" title "As prepared LiCl-KCl \n " font ",14"
$LiCl <<EOD
(200) 28.45 280
(220) 40.65 173
(400) 58.85 78
(420) 66.50 108
EOD
$KCl <<EOD
(111) 30.20 160
(200) 35.00 160
(220) 50.25 147
(311) 59.75 98
(222) 62.70 77
(222) 73.80 93
EOD
plot FILE u 1:2 w l lc "black", \
$LiCl u 2:3:1 w labels point pt 7 lc "red" offset -0.5,0.5 left rotate by 90 font ",12" ti "LiCl", \
$KCl u 2:3:1 w labels point pt 7 lc "blue" offset -0.5,0.5 left rotate by 90 font ",12" ti "KCl"
### end of script
Result:
Upvotes: 2
Tom Solid
Reputation: 2486
If I understand well, you want something like this:
To achieve this, extend your code with:
set key horizontal
plot [10:90] 'XRD_E1.dat' u 1:2 w l ls 1 notitle, 1/0 w p pt 7 ps 1.75 lc rgb "red" t 'LiCl', 1/0 w p pt 7 ps 1.75 lc rgb "blue" t 'KCl'
Upvotes: 1
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