Table of Contents
x Applied Biosystems
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Data Explorer
1
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Software
1
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Data Explorer
5
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Software User’s Guide v
5
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Software User’s Guide vii
7
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Chapter 9 Troubleshooting
8
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(Visual Basic Macros)
9
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Table of Contents
10
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How to Use This Guide
11
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Notes, Cautions
13
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Warnings, and
13
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Send us your
14
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1 Data Explorer
15
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1.1 Overview
16
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Starting and
17
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1-4 Applied Biosystems
18
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1.2 File Formats and Types
19
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1-6 Applied Biosystems
20
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File Formats and Types
21
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Software User’s Guide 1-7
21
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Additional files
22
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Software User’s Guide 1-9
23
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1-10 Applied Biosystems
24
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1.3 Parts of the
25
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Data Explorer Window
25
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Software User’s Guide 1-13
27
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Context-sensitive
28
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Output window
29
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1.4 Customizing the
31
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1-18 Applied Biosystems
32
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Software User’s Guide 1-19
33
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Opening
34
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Applying a .SET
34
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1.4.3 Customizing Toolbars
35
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Undocking
36
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1.5 Setting Graphic Options
37
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Accessing
38
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Setting Graphic Options
39
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Software User’s Guide 1-25
39
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Setting line
40
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Setting data
41
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Setting traces in
42
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Line or Vertical
42
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Bar mode
42
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Setting graphic
42
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Software User’s Guide 1-29
43
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1.6 Managing Files
44
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Managing Files
45
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Software User’s Guide 1-31
45
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Viewing file
46
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Searching file
46
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1.6.2 Converting Data from
47
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1.6.3 Converting to and
48
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Exporting ASCII Data
48
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Importing a Trace
49
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Exporting .BIC
50
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.MSM, and .CAL
50
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Software User’s Guide 1-37
51
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Saving .LBS
52
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Copy displayed
53
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1-40 Applied Biosystems
54
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Software User’s Guide 1-41
55
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1-42 Applied Biosystems
56
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2 Using Chromatogram
57
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2.1.1 Opening Data Files
58
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2-4 Applied Biosystems
60
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Software User’s Guide 2-5
61
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Software User’s Guide 2-7
63
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Using Activate
64
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Software User’s Guide 2-9
65
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2.1.6 Closing Data Files
66
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Adjusting the Display Range
67
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Software User’s Guide 2-11
67
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2-12 Applied Biosystems
68
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2.3 Organizing Windows
69
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2.4 Manipulating Traces
70
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2.4.2 Duplicating a Trace
71
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2.4.4 Adding Traces from
72
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Setting the
73
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Replace mode
73
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2-18 Applied Biosystems
74
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Manipulating Traces
75
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Software User’s Guide 2-19
75
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2-20 Applied Biosystems
76
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2.4.5 Removing Traces
77
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(Processing History)
78
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History options
79
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2.4.8 Overlaying Traces
80
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Overlaying traces
81
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2-26 Applied Biosystems
82
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Software User’s Guide 2-27
83
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2.4.9 Annotating Traces
84
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Annotating the
85
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2.4.10 Viewing Trace Labels
86
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Spectrum trace
87
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2-32 Applied Biosystems
88
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2.4.11 Printing Traces
89
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2-34 Applied Biosystems
90
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Dedicating a
91
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2-36 Applied Biosystems
92
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2.5.2 Copying Traces from
93
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2.6 Saving, Opening, and
94
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Deleting .DAT Results
94
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2.7 Exporting, Opening, and
95
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Files (Mariner Data Only)
95
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.SPC Results Files
96
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Deleting results
97
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2-42 Applied Biosystems
98
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3 Peak Detection
99
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3.1 Overview
100
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3.1.2 The Resolution-Based
101
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Peak Detection Routine
101
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3-4 Applied Biosystems
102
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Voyager data
103
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Overlapping peak
103
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PSD peak
103
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3.2 Peak Detection
104
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Peak Detection
105
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Software User’s Guide 3-7
105
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3-8 Applied Biosystems
106
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Software User’s Guide 3-9
107
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3-10 Applied Biosystems
108
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Software User’s Guide 3-11
109
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3-12 Applied Biosystems
110
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Setting Basic
111
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Settings
111
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(spectrum data)
111
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3-14 Applied Biosystems
112
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Software User’s Guide 3-15
113
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Setting Peak
114
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Processing
114
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(spectrum data
114
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Setting Advanced
115
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Resetting Basic
116
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3.2.4 Peak Detection
117
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Parameter Descriptions
117
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Continued
118
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Software User’s Guide 3-21
119
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Software User’s Guide 3-25
123
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Software User’s Guide 3-27
125
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Software User’s Guide 3-31
129
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3.2.5 Charge State
130
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Determination and Examples
130
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Max Charge State
131
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3-34 Applied Biosystems
132
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Max Isotope #
133
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Effect of Minimum
134
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Intensity
134
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Charge state
134
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3.3 Peak List
135
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Contents
136
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Chromatogram
136
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Procedure To insert peaks:
137
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3.3.3 Saving the Peak List
138
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Importing and
139
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3.3.4 Sorting, Filtering
140
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Peak List
141
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Software User’s Guide 3-43
141
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Printing
142
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Deleting items
142
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3.4 Deisotoping a Spectrum
143
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3-46 Applied Biosystems
144
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Deisotoping a Spectrum
145
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Software User’s Guide 3-47
145
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Using the
146
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Deisotope
146
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Software User’s Guide 3-49
147
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3-50 Applied Biosystems
148
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Returning to the
149
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3.5 Peak Labeling
150
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3.5.1 Charge State Labels
151
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3.5.2 Setting Chromatogram
152
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Peak Labeling
153
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Software User’s Guide 3-55
153
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3-56 Applied Biosystems
154
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Software User’s Guide 3-57
155
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3-58 Applied Biosystems
156
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Labels not
157
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Charge state
158
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Software User’s Guide 3-61
159
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3-62 Applied Biosystems
160
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Software User’s Guide 3-63
161
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3-64 Applied Biosystems
162
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Applying user
163
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Displaying user
163
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User labels not
164
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3.6 Process that Occurs
165
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During Peak Detection
165
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Centroiding, and Integration
165
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3-68 Applied Biosystems
166
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After peak
167
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3-70 Applied Biosystems
168
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Default .SET files
169
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3-72 Applied Biosystems
170
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Additional
171
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Voyager .SET files
171
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3-74 Applied Biosystems
172
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Chromatogram Data
173
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4 Examining
173
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4.1 Overview
174
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Types of
175
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4-4 Applied Biosystems
176
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4.2 Creating an
177
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Extracted Ion Chromatogram
177
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4-6 Applied Biosystems
178
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Software User’s Guide 4-7
179
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From the
180
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Spectrum window
180
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4.2.2 Creating a Constant
181
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4-10 Applied Biosystems
182
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Software User’s Guide 4-11
183
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4-12 Applied Biosystems
184
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4.3 Creating an Extracted
185
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Absorbance Chromatogram
185
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(XAC) (Mariner Data Only)
185
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4-14 Applied Biosystems
186
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4-16 Applied Biosystems
188
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Noise Filtering/Smoothing
189
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Software User’s Guide 4-17
189
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4-18 Applied Biosystems
190
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Software User’s Guide 4-19
191
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4.5 Adding and Subtracting
192
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Software User’s Guide 4-21
193
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4-22 Applied Biosystems
194
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(Mariner Data Only)
195
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Filtering
196
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Software User’s Guide 4-25
197
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Evaluating
198
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Displaying
198
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4.7 Adjusting the Baseline
199
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4-28 Applied Biosystems
200
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Adjusting the Baseline
201
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Software User’s Guide 4-29
201
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4.8 Using UV Trace Offset
202
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Software User’s Guide 4-31
203
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4-32 Applied Biosystems
204
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5 Examining
205
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Spectrum Data
205
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5.1 Overview
206
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5-4 Applied Biosystems
208
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5.3 Manual Calibration
209
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5-6 Applied Biosystems
210
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5.3.2 Manually Calibrating
211
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Manually
212
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Manual Calibration
213
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Software User’s Guide 5-9
213
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Manually matching
214
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Software User’s Guide 5-11
215
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Eliminating data
216
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Software User’s Guide 5-13
217
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Automatically
218
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Applying new
219
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5-16 Applied Biosystems
220
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Software User’s Guide 5-17
221
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5-18 Applied Biosystems
222
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Software User’s Guide 5-19
223
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Modifying a
224
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Specifying mass
225
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5-22 Applied Biosystems
226
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Software User’s Guide 5-23
227
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Ensuring that
228
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Importing a
229
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5.4 Automatic Calibration
230
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Automatic
231
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Mariner data
231
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Importing
233
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5-30 Applied Biosystems
234
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Automatic Calibration
235
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Software User’s Guide 5-31
235
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5-32 Applied Biosystems
236
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Saving the .SET
237
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Software User’s Guide 5-35
239
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5.5 Centroiding
240
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5.6 Mass Deconvolution
241
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5-38 Applied Biosystems
242
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Software User’s Guide 5-39
243
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Converting to
244
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Software User’s Guide 5-41
245
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5-42 Applied Biosystems
246
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Software User’s Guide 5-43
247
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5-44 Applied Biosystems
248
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5.8 Adjusting the Baseline
249
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5-46 Applied Biosystems
250
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Software User’s Guide 5-47
251
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5-48 Applied Biosystems
252
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Correcting the
253
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(continued)
254
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Software User’s Guide 5-53
257
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5-54 Applied Biosystems
258
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5.9 Truncating a Spectrum
260
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Truncating a Spectrum
261
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Software User’s Guide 5-57
261
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5-58 Applied Biosystems
262
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Spectrum (Mariner Data Only)
263
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5-60 Applied Biosystems
264
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Software User’s Guide 5-61
265
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Effect on Mariner
267
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.RST files
267
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Processed Spectra from the
268
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Same or Different Data Files
268
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Software User’s Guide 5-65
269
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5-66 Applied Biosystems
270
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6 Using Tools and
271
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Applications
271
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6.1 Using the Elemental
272
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Composition Calculator
272
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Software User’s Guide 6-3
273
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6-4 Applied Biosystems
274
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Electron state for
275
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If no results are
276
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6.1.2 Setting Limits
277
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6-8 Applied Biosystems
278
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Adding new
279
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Figure 6-6 Periodic Table
280
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Software User’s Guide 6-11
281
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Setting limits for
282
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Using the Isotope
283
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Calculator
283
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6-14 Applied Biosystems
284
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Using the Isotope Calculator
285
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Software User’s Guide 6-15
285
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Add and subtract
286
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Software User’s Guide 6-17
287
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If results are not
289
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6.3 Using the
290
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Mass Resolution Calculator
290
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Software User’s Guide 6-21
291
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6-22 Applied Biosystems
292
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6-24 Applied Biosystems
294
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6.5 Using the
295
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Ion Fragmentation Calculator
295
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6-26 Applied Biosystems
296
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Software User’s Guide 6-27
297
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Calculating the
298
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Software User’s Guide 6-29
299
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Creating a
300
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6.6 Using the Elemental
301
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Targeting Application
301
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6-32 Applied Biosystems
302
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Displaying the
303
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6.7 Using the Macro Recorder
304
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6-36 Applied Biosystems
306
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6.7.2 Recording a Macro
307
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Assigning a
308
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6.7.4 Running a Macro
309
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If the macro
310
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6.7.5 Deleting a Macro
311
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6.7.6 Advanced Macro Editing
312
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Importing when
313
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Exporting To export macros:
314
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Using the Macro Recorder
315
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Software User’s Guide 6-45
315
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6-46 Applied Biosystems
316
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7 Data Explorer
317
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Examples
317
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7.1 Mariner Data Examples
318
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Mariner Data Examples
319
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Software User’s Guide 7-3
319
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7.1.2 Deconvoluting and
320
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Evaluating Unresolved
320
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Chromatographic Peaks
320
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Creating
321
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Software User’s Guide 7-7
323
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7.1.3 Determining if a Peak
324
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Software User’s Guide 7-9
325
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7.2 Voyager Data Examples
327
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Adjusting peak
328
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Voyager Data Examples
329
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Software User’s Guide 7-13
329
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Optimize Mass Accuracy
330
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Software User’s Guide 7-15
331
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7-16 Applied Biosystems
332
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Software User’s Guide 7-17
333
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7.2.3 Detecting Peaks
334
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Setting detection
335
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Basic Settings Tab
336
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Software User’s Guide 7-21
337
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Increasing
338
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8 Viewing
339
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Voyager PSD Data
339
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8.1 Displaying PSD Data
340
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Displaying PSD Data
341
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Software User’s Guide 8-3
341
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8-4 Applied Biosystems
342
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Redisplaying the
343
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8-6 Applied Biosystems
344
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Region of
345
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8.2 Applying Fragment Labels
346
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Applying Fragment Labels
347
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Software User’s Guide 8-9
347
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When to use this
348
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Overview of
348
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.CAL file
348
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Calibrating a PSD Spectrum
349
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Software User’s Guide 8-11
349
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8.3.2 Calibrating
350
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Software User’s Guide 8-13
351
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8-14 Applied Biosystems
352
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Matching peaks
353
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Selecting peaks
354
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Software User’s Guide 8-17
355
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Solving and
356
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Selecting
357
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Creating PSD
358
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.CAL files
358
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8.3.4 Creating PSD
359
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8-22 Applied Biosystems
360
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When to change
361
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8-24 Applied Biosystems
362
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9 Troubleshooting
363
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9.1 Overview
364
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9.2 General Troubleshooting
365
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Chapter 9 Troubleshooting
366
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9-4 Applied Biosystems
366
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General Troubleshooting
367
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Software User’s Guide 9-5
367
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9.3 Processing, Tools, and
368
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Applications Troubleshooting
368
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Software User’s Guide 9-7
369
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9-8 Applied Biosystems
370
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Software User’s Guide 9-9
371
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9-10 Applied Biosystems
372
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Calibration Troubleshooting
373
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Software User’s Guide 9-11
373
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9-12 Applied Biosystems
374
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Software User’s Guide 9-13
375
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9.5 Printing Troubleshooting
376
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9.6 Peak Detection and
377
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Labeling Troubleshooting
377
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9-16 Applied Biosystems
378
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Software User’s Guide 9-17
379
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9-18 Applied Biosystems
380
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Software User’s Guide 9-19
381
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9-20 Applied Biosystems
382
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Software User’s Guide 9-21
383
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9-22 Applied Biosystems
384
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Appendix
385
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Warranty period
386
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Warranty
386
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Warranties
387
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Appendix A Warranty
388
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A-4 Applied Biosystems
388
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B.1 Isotopes
390
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Isotopic pattern
391
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Isotope-limited
392
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Isotopes
393
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Software User’s Guide B-5
393
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B.2 Monoisotopic
394
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Figure B-7 Average Mass
395
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Average mass
395
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B-8 Applied Biosystems
396
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C.1 Overview
398
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C.2 Preparing Data
399
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Before Accessing Macros
399
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C.3 Accessing the Macros
400
-
C.4 Using the
401
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Ladder Sequencing Toolbox
401
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C-6 Applied Biosystems
402
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Software User’s Guide C-7
403
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C.5 Using the Peptide
405
-
Fragmentation Toolbox
405
-
Pairs To list ion pairs:
406
-
Software User’s Guide C-11
407
-
C-12 Applied Biosystems
408
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Software User’s Guide C-13
409
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C.6 Using the
411
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Polymer Analysis Toolbox
411
-
C-16 Applied Biosystems
412
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Calculations
413
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Preparing data
414
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MS Fit/MS tag
414
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Using MS Fit/MS Tag Toolbox
415
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Software User’s Guide C-19
415
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C-20 Applied Biosystems
416
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Numerics and Symbols
417
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Index-2 Applied Biosystems
418
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Index-4 Applied Biosystems
420
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Index-6 Applied Biosystems
422
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Index-8 Applied Biosystems
424
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Index-10 Applied Biosystems
426
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Index-12 Applied Biosystems
428
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Index-14 Applied Biosystems
430
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Index-16 Applied Biosystems
432
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Index-18 Applied Biosystems
434
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Index-20 Applied Biosystems
436
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Index-22 Applied Biosystems
438
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Index-24 Applied Biosystems
440
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Index-26 Applied Biosystems
442
-
Index-28 Applied Biosystems
444
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Index-30 Applied Biosystems
446
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