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[proteowizard-commit] SF.net SVN: proteowizard:[2387] branches/topograph_preview/pwiz/pwiz_tools/ Topograph/turnover
|
From: <nic...@us...> - 2010-11-23 01:45:59
|
Revision: 2387
http://proteowizard.svn.sourceforge.net/proteowizard/?rev=2387&view=rev
Author: nickshulman
Date: 2010-11-23 01:45:49 +0000 (Tue, 23 Nov 2010)
Log Message:
-----------
Topograph: Pay attention to "Isotopes elute earlier/later" setting when doing peak finding.
Modified Paths:
--------------
branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.Designer.cs
branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.cs
branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/topograph.csproj
branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Data/DbPeak.cs
branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Model/Peaks.cs
Modified: branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.Designer.cs
===================================================================
--- branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.Designer.cs 2010-11-23 00:11:01 UTC (rev 2386)
+++ branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.Designer.cs 2010-11-23 01:45:49 UTC (rev 2387)
@@ -28,22 +28,27 @@
/// </summary>
private void InitializeComponent()
{
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle7 = new System.Windows.Forms.DataGridViewCellStyle();
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle8 = new System.Windows.Forms.DataGridViewCellStyle();
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle9 = new System.Windows.Forms.DataGridViewCellStyle();
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle10 = new System.Windows.Forms.DataGridViewCellStyle();
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle11 = new System.Windows.Forms.DataGridViewCellStyle();
- System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle12 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle1 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle2 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle3 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle4 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle5 = new System.Windows.Forms.DataGridViewCellStyle();
+ System.Windows.Forms.DataGridViewCellStyle dataGridViewCellStyle6 = new System.Windows.Forms.DataGridViewCellStyle();
this.splitContainer1 = new System.Windows.Forms.SplitContainer();
this.tableLayoutPanel1 = new System.Windows.Forms.TableLayoutPanel();
this.cbxAutoFindPeak = new System.Windows.Forms.CheckBox();
this.gridViewTracerPercents = new System.Windows.Forms.DataGridView();
- this.colTracer = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colTracerPercent = new System.Windows.Forms.DataGridViewTextBoxColumn();
this.cbxShowScore = new System.Windows.Forms.CheckBox();
this.label3 = new System.Windows.Forms.Label();
this.tbxScore = new System.Windows.Forms.TextBox();
this.dataGridView1 = new System.Windows.Forms.DataGridView();
+ this.colFormula = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colAreaPct = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colSlopePct = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colArea = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colStartTime = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colEndTime = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colCorr = new System.Windows.Forms.DataGridViewTextBoxColumn();
this.label1 = new System.Windows.Forms.Label();
this.tbxTracerPercentByAreas = new System.Windows.Forms.TextBox();
this.label2 = new System.Windows.Forms.Label();
@@ -52,13 +57,10 @@
this.panel1 = new System.Windows.Forms.Panel();
this.comboAdjustPeaks = new System.Windows.Forms.ComboBox();
this.btnAdjustPeaks = new System.Windows.Forms.Button();
- this.colFormula = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colAreaPct = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colSlopePct = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colArea = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colStartTime = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colEndTime = new System.Windows.Forms.DataGridViewTextBoxColumn();
- this.colCorr = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colTracer = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.colTracerPercent = new System.Windows.Forms.DataGridViewTextBoxColumn();
+ this.label5 = new System.Windows.Forms.Label();
+ this.tbxRetentionTimeShift = new System.Windows.Forms.TextBox();
this.splitContainer1.Panel1.SuspendLayout();
this.splitContainer1.SuspendLayout();
this.tableLayoutPanel1.SuspendLayout();
@@ -86,26 +88,30 @@
this.tableLayoutPanel1.ColumnStyles.Add(new System.Windows.Forms.ColumnStyle(System.Windows.Forms.SizeType.Percent, 50F));
this.tableLayoutPanel1.ColumnStyles.Add(new System.Windows.Forms.ColumnStyle(System.Windows.Forms.SizeType.Percent, 50F));
this.tableLayoutPanel1.Controls.Add(this.cbxAutoFindPeak, 0, 0);
- this.tableLayoutPanel1.Controls.Add(this.gridViewTracerPercents, 0, 5);
+ this.tableLayoutPanel1.Controls.Add(this.gridViewTracerPercents, 0, 7);
this.tableLayoutPanel1.Controls.Add(this.cbxShowScore, 1, 0);
this.tableLayoutPanel1.Controls.Add(this.label3, 0, 3);
this.tableLayoutPanel1.Controls.Add(this.tbxScore, 1, 3);
- this.tableLayoutPanel1.Controls.Add(this.dataGridView1, 0, 6);
+ this.tableLayoutPanel1.Controls.Add(this.dataGridView1, 0, 8);
this.tableLayoutPanel1.Controls.Add(this.label1, 0, 1);
this.tableLayoutPanel1.Controls.Add(this.tbxTracerPercentByAreas, 1, 1);
this.tableLayoutPanel1.Controls.Add(this.label2, 0, 2);
this.tableLayoutPanel1.Controls.Add(this.tbxTracerPercentBySlopes, 1, 2);
- this.tableLayoutPanel1.Controls.Add(this.label4, 0, 4);
- this.tableLayoutPanel1.Controls.Add(this.panel1, 1, 4);
+ this.tableLayoutPanel1.Controls.Add(this.label4, 0, 6);
+ this.tableLayoutPanel1.Controls.Add(this.panel1, 1, 6);
+ this.tableLayoutPanel1.Controls.Add(this.label5, 0, 4);
+ this.tableLayoutPanel1.Controls.Add(this.tbxRetentionTimeShift, 1, 4);
this.tableLayoutPanel1.Dock = System.Windows.Forms.DockStyle.Fill;
this.tableLayoutPanel1.Location = new System.Drawing.Point(0, 0);
this.tableLayoutPanel1.Name = "tableLayoutPanel1";
- this.tableLayoutPanel1.RowCount = 7;
+ this.tableLayoutPanel1.RowCount = 9;
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
+ this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
+ this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 25F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Absolute, 100F));
this.tableLayoutPanel1.RowStyles.Add(new System.Windows.Forms.RowStyle(System.Windows.Forms.SizeType.Percent, 100F));
this.tableLayoutPanel1.Size = new System.Drawing.Size(379, 458);
@@ -127,54 +133,42 @@
//
this.gridViewTracerPercents.AllowUserToAddRows = false;
this.gridViewTracerPercents.AllowUserToDeleteRows = false;
- dataGridViewCellStyle7.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle7.BackColor = System.Drawing.SystemColors.Control;
- dataGridViewCellStyle7.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle7.ForeColor = System.Drawing.SystemColors.WindowText;
- dataGridViewCellStyle7.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle7.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle7.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
- this.gridViewTracerPercents.ColumnHeadersDefaultCellStyle = dataGridViewCellStyle7;
+ dataGridViewCellStyle1.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle1.BackColor = System.Drawing.SystemColors.Control;
+ dataGridViewCellStyle1.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle1.ForeColor = System.Drawing.SystemColors.WindowText;
+ dataGridViewCellStyle1.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle1.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle1.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
+ this.gridViewTracerPercents.ColumnHeadersDefaultCellStyle = dataGridViewCellStyle1;
this.gridViewTracerPercents.ColumnHeadersHeightSizeMode = System.Windows.Forms.DataGridViewColumnHeadersHeightSizeMode.AutoSize;
this.gridViewTracerPercents.Columns.AddRange(new System.Windows.Forms.DataGridViewColumn[] {
this.colTracer,
this.colTracerPercent});
this.tableLayoutPanel1.SetColumnSpan(this.gridViewTracerPercents, 2);
- dataGridViewCellStyle8.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle8.BackColor = System.Drawing.SystemColors.Window;
- dataGridViewCellStyle8.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle8.ForeColor = System.Drawing.SystemColors.ControlText;
- dataGridViewCellStyle8.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle8.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle8.WrapMode = System.Windows.Forms.DataGridViewTriState.False;
- this.gridViewTracerPercents.DefaultCellStyle = dataGridViewCellStyle8;
+ dataGridViewCellStyle2.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle2.BackColor = System.Drawing.SystemColors.Window;
+ dataGridViewCellStyle2.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle2.ForeColor = System.Drawing.SystemColors.ControlText;
+ dataGridViewCellStyle2.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle2.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle2.WrapMode = System.Windows.Forms.DataGridViewTriState.False;
+ this.gridViewTracerPercents.DefaultCellStyle = dataGridViewCellStyle2;
this.gridViewTracerPercents.Dock = System.Windows.Forms.DockStyle.Fill;
- this.gridViewTracerPercents.Location = new System.Drawing.Point(3, 128);
+ this.gridViewTracerPercents.Location = new System.Drawing.Point(3, 178);
this.gridViewTracerPercents.Name = "gridViewTracerPercents";
this.gridViewTracerPercents.ReadOnly = true;
- dataGridViewCellStyle9.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle9.BackColor = System.Drawing.SystemColors.Control;
- dataGridViewCellStyle9.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle9.ForeColor = System.Drawing.SystemColors.WindowText;
- dataGridViewCellStyle9.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle9.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle9.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
- this.gridViewTracerPercents.RowHeadersDefaultCellStyle = dataGridViewCellStyle9;
+ dataGridViewCellStyle3.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle3.BackColor = System.Drawing.SystemColors.Control;
+ dataGridViewCellStyle3.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle3.ForeColor = System.Drawing.SystemColors.WindowText;
+ dataGridViewCellStyle3.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle3.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle3.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
+ this.gridViewTracerPercents.RowHeadersDefaultCellStyle = dataGridViewCellStyle3;
this.gridViewTracerPercents.Size = new System.Drawing.Size(373, 94);
this.gridViewTracerPercents.TabIndex = 6;
//
- // colTracer
- //
- this.colTracer.HeaderText = "Tracer";
- this.colTracer.Name = "colTracer";
- this.colTracer.ReadOnly = true;
- //
- // colTracerPercent
- //
- this.colTracerPercent.HeaderText = "Percent";
- this.colTracerPercent.Name = "colTracerPercent";
- this.colTracerPercent.ReadOnly = true;
- //
// cbxShowScore
//
this.cbxShowScore.AutoSize = true;
@@ -194,8 +188,7 @@
this.label3.Name = "label3";
this.label3.Size = new System.Drawing.Size(183, 25);
this.label3.TabIndex = 9;
- this.label3.Text = "Score";
- this.label3.TextAlign = System.Drawing.ContentAlignment.MiddleCenter;
+ this.label3.Text = "Deconvolution Score";
//
// tbxScore
//
@@ -211,14 +204,14 @@
this.dataGridView1.AllowUserToAddRows = false;
this.dataGridView1.AllowUserToDeleteRows = false;
this.dataGridView1.AllowUserToOrderColumns = true;
- dataGridViewCellStyle10.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle10.BackColor = System.Drawing.SystemColors.Control;
- dataGridViewCellStyle10.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle10.ForeColor = System.Drawing.SystemColors.WindowText;
- dataGridViewCellStyle10.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle10.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle10.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
- this.dataGridView1.ColumnHeadersDefaultCellStyle = dataGridViewCellStyle10;
+ dataGridViewCellStyle4.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle4.BackColor = System.Drawing.SystemColors.Control;
+ dataGridViewCellStyle4.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle4.ForeColor = System.Drawing.SystemColors.WindowText;
+ dataGridViewCellStyle4.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle4.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle4.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
+ this.dataGridView1.ColumnHeadersDefaultCellStyle = dataGridViewCellStyle4;
this.dataGridView1.ColumnHeadersHeightSizeMode = System.Windows.Forms.DataGridViewColumnHeadersHeightSizeMode.AutoSize;
this.dataGridView1.Columns.AddRange(new System.Windows.Forms.DataGridViewColumn[] {
this.colFormula,
@@ -229,30 +222,72 @@
this.colEndTime,
this.colCorr});
this.tableLayoutPanel1.SetColumnSpan(this.dataGridView1, 2);
- dataGridViewCellStyle11.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle11.BackColor = System.Drawing.SystemColors.Window;
- dataGridViewCellStyle11.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle11.ForeColor = System.Drawing.SystemColors.ControlText;
- dataGridViewCellStyle11.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle11.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle11.WrapMode = System.Windows.Forms.DataGridViewTriState.False;
- this.dataGridView1.DefaultCellStyle = dataGridViewCellStyle11;
+ dataGridViewCellStyle5.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle5.BackColor = System.Drawing.SystemColors.Window;
+ dataGridViewCellStyle5.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle5.ForeColor = System.Drawing.SystemColors.ControlText;
+ dataGridViewCellStyle5.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle5.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle5.WrapMode = System.Windows.Forms.DataGridViewTriState.False;
+ this.dataGridView1.DefaultCellStyle = dataGridViewCellStyle5;
this.dataGridView1.Dock = System.Windows.Forms.DockStyle.Fill;
- this.dataGridView1.Location = new System.Drawing.Point(3, 228);
+ this.dataGridView1.Location = new System.Drawing.Point(3, 278);
this.dataGridView1.Name = "dataGridView1";
this.dataGridView1.ReadOnly = true;
- dataGridViewCellStyle12.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
- dataGridViewCellStyle12.BackColor = System.Drawing.SystemColors.Control;
- dataGridViewCellStyle12.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
- dataGridViewCellStyle12.ForeColor = System.Drawing.SystemColors.WindowText;
- dataGridViewCellStyle12.SelectionBackColor = System.Drawing.SystemColors.Highlight;
- dataGridViewCellStyle12.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
- dataGridViewCellStyle12.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
- this.dataGridView1.RowHeadersDefaultCellStyle = dataGridViewCellStyle12;
- this.dataGridView1.Size = new System.Drawing.Size(373, 227);
+ dataGridViewCellStyle6.Alignment = System.Windows.Forms.DataGridViewContentAlignment.MiddleLeft;
+ dataGridViewCellStyle6.BackColor = System.Drawing.SystemColors.Control;
+ dataGridViewCellStyle6.Font = new System.Drawing.Font("Microsoft Sans Serif", 8.25F, System.Drawing.FontStyle.Regular, System.Drawing.GraphicsUnit.Point, ((byte)(0)));
+ dataGridViewCellStyle6.ForeColor = System.Drawing.SystemColors.WindowText;
+ dataGridViewCellStyle6.SelectionBackColor = System.Drawing.SystemColors.Highlight;
+ dataGridViewCellStyle6.SelectionForeColor = System.Drawing.SystemColors.HighlightText;
+ dataGridViewCellStyle6.WrapMode = System.Windows.Forms.DataGridViewTriState.True;
+ this.dataGridView1.RowHeadersDefaultCellStyle = dataGridViewCellStyle6;
+ this.dataGridView1.Size = new System.Drawing.Size(373, 177);
this.dataGridView1.TabIndex = 1;
this.dataGridView1.SelectionChanged += new System.EventHandler(this.dataGridView1_SelectionChanged);
//
+ // colFormula
+ //
+ this.colFormula.HeaderText = "Formula";
+ this.colFormula.Name = "colFormula";
+ this.colFormula.ReadOnly = true;
+ //
+ // colAreaPct
+ //
+ this.colAreaPct.HeaderText = "Area %";
+ this.colAreaPct.Name = "colAreaPct";
+ this.colAreaPct.ReadOnly = true;
+ //
+ // colSlopePct
+ //
+ this.colSlopePct.HeaderText = "Slope %";
+ this.colSlopePct.Name = "colSlopePct";
+ this.colSlopePct.ReadOnly = true;
+ //
+ // colArea
+ //
+ this.colArea.HeaderText = "Area";
+ this.colArea.Name = "colArea";
+ this.colArea.ReadOnly = true;
+ //
+ // colStartTime
+ //
+ this.colStartTime.HeaderText = "Start";
+ this.colStartTime.Name = "colStartTime";
+ this.colStartTime.ReadOnly = true;
+ //
+ // colEndTime
+ //
+ this.colEndTime.HeaderText = "End";
+ this.colEndTime.Name = "colEndTime";
+ this.colEndTime.ReadOnly = true;
+ //
+ // colCorr
+ //
+ this.colCorr.HeaderText = "Corr";
+ this.colCorr.Name = "colCorr";
+ this.colCorr.ReadOnly = true;
+ //
// label1
//
this.label1.AutoSize = true;
@@ -292,7 +327,7 @@
// label4
//
this.label4.AutoSize = true;
- this.label4.Location = new System.Drawing.Point(3, 100);
+ this.label4.Location = new System.Drawing.Point(3, 150);
this.label4.Name = "label4";
this.label4.Size = new System.Drawing.Size(68, 13);
this.label4.TabIndex = 15;
@@ -303,7 +338,7 @@
this.panel1.Controls.Add(this.comboAdjustPeaks);
this.panel1.Controls.Add(this.btnAdjustPeaks);
this.panel1.Dock = System.Windows.Forms.DockStyle.Fill;
- this.panel1.Location = new System.Drawing.Point(192, 103);
+ this.panel1.Location = new System.Drawing.Point(192, 153);
this.panel1.Name = "panel1";
this.panel1.Size = new System.Drawing.Size(184, 19);
this.panel1.TabIndex = 16;
@@ -335,48 +370,36 @@
this.btnAdjustPeaks.UseVisualStyleBackColor = true;
this.btnAdjustPeaks.Click += new System.EventHandler(this.btnAdjustPeaks_Click);
//
- // colFormula
+ // colTracer
//
- this.colFormula.HeaderText = "Formula";
- this.colFormula.Name = "colFormula";
- this.colFormula.ReadOnly = true;
+ this.colTracer.HeaderText = "Tracer";
+ this.colTracer.Name = "colTracer";
+ this.colTracer.ReadOnly = true;
//
- // colAreaPct
+ // colTracerPercent
//
- this.colAreaPct.HeaderText = "Area %";
- this.colAreaPct.Name = "colAreaPct";
- this.colAreaPct.ReadOnly = true;
+ this.colTracerPercent.HeaderText = "Percent";
+ this.colTracerPercent.Name = "colTracerPercent";
+ this.colTracerPercent.ReadOnly = true;
//
- // colSlopePct
+ // label5
//
- this.colSlopePct.HeaderText = "Slope %";
- this.colSlopePct.Name = "colSlopePct";
- this.colSlopePct.ReadOnly = true;
+ this.label5.AutoSize = true;
+ this.label5.Location = new System.Drawing.Point(3, 100);
+ this.label5.Name = "label5";
+ this.label5.Size = new System.Drawing.Size(103, 13);
+ this.label5.TabIndex = 17;
+ this.label5.Text = "Retention Time Shift";
//
- // colArea
+ // tbxRetentionTimeShift
//
- this.colArea.HeaderText = "Area";
- this.colArea.Name = "colArea";
- this.colArea.ReadOnly = true;
+ this.tbxRetentionTimeShift.Dock = System.Windows.Forms.DockStyle.Fill;
+ this.tbxRetentionTimeShift.Location = new System.Drawing.Point(192, 103);
+ this.tbxRetentionTimeShift.Name = "tbxRetentionTimeShift";
+ this.tbxRetentionTimeShift.ReadOnly = true;
+ this.tbxRetentionTimeShift.Size = new System.Drawing.Size(184, 20);
+ this.tbxRetentionTimeShift.TabIndex = 18;
//
- // colStartTime
- //
- this.colStartTime.HeaderText = "Start";
- this.colStartTime.Name = "colStartTime";
- this.colStartTime.ReadOnly = true;
- //
- // colEndTime
- //
- this.colEndTime.HeaderText = "End";
- this.colEndTime.Name = "colEndTime";
- this.colEndTime.ReadOnly = true;
- //
- // colCorr
- //
- this.colCorr.HeaderText = "Corr";
- this.colCorr.Name = "colCorr";
- this.colCorr.ReadOnly = true;
- //
// TracerChromatogramForm
//
this.AutoScaleDimensions = new System.Drawing.SizeF(6F, 13F);
@@ -405,8 +428,6 @@
private System.Windows.Forms.CheckBox cbxAutoFindPeak;
private System.Windows.Forms.CheckBox cbxShowScore;
private System.Windows.Forms.DataGridView gridViewTracerPercents;
- private System.Windows.Forms.DataGridViewTextBoxColumn colTracer;
- private System.Windows.Forms.DataGridViewTextBoxColumn colTracerPercent;
private System.Windows.Forms.Label label3;
private System.Windows.Forms.TextBox tbxScore;
private System.Windows.Forms.DataGridView dataGridView1;
@@ -425,5 +446,9 @@
private System.Windows.Forms.DataGridViewTextBoxColumn colStartTime;
private System.Windows.Forms.DataGridViewTextBoxColumn colEndTime;
private System.Windows.Forms.DataGridViewTextBoxColumn colCorr;
+ private System.Windows.Forms.DataGridViewTextBoxColumn colTracer;
+ private System.Windows.Forms.DataGridViewTextBoxColumn colTracerPercent;
+ private System.Windows.Forms.Label label5;
+ private System.Windows.Forms.TextBox tbxRetentionTimeShift;
}
}
\ No newline at end of file
Modified: branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.cs
===================================================================
--- branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.cs 2010-11-23 00:11:01 UTC (rev 2386)
+++ branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/Forms/TracerChromatogramForm.cs 2010-11-23 01:45:49 UTC (rev 2387)
@@ -338,6 +338,14 @@
_peakLines = peakLines;
tbxTracerPercentByAreas.Text = peaks.CalcTracerPercentByAreas().ToString();
tbxTracerPercentBySlopes.Text = peaks.CalcTracerPercentByRatios().ToString();
+ double rtShift, rtStdDev;
+ peaks.RetentionTimeShift(out rtShift, out rtStdDev);
+ var retentionTimeShift = rtShift.ToString("#.##");
+ if (!double.IsNaN(rtStdDev))
+ {
+ retentionTimeShift += "+/-" + rtStdDev.ToString("#.##");
+ }
+ tbxRetentionTimeShift.Text = retentionTimeShift;
}
private static double MaxInRange(IList<double> points, int startIndex, int endIndex)
Modified: branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/topograph.csproj
===================================================================
--- branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/topograph.csproj 2010-11-23 00:11:01 UTC (rev 2386)
+++ branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover/topograph.csproj 2010-11-23 01:45:49 UTC (rev 2387)
@@ -54,7 +54,7 @@
<CreateWebPageOnPublish>true</CreateWebPageOnPublish>
<WebPage>publish.htm</WebPage>
<OpenBrowserOnPublish>false</OpenBrowserOnPublish>
- <ApplicationRevision>110</ApplicationRevision>
+ <ApplicationRevision>111</ApplicationRevision>
<ApplicationVersion>0.0.1.%2a</ApplicationVersion>
<UseApplicationTrust>false</UseApplicationTrust>
<BootstrapperEnabled>true</BootstrapperEnabled>
Modified: branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Data/DbPeak.cs
===================================================================
--- branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Data/DbPeak.cs 2010-11-23 00:11:01 UTC (rev 2386)
+++ branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Data/DbPeak.cs 2010-11-23 01:45:49 UTC (rev 2387)
@@ -33,6 +33,7 @@
public virtual TracerFormula TracerFormula { get { return TracerFormula.Parse(Name); } }
public virtual double StartTime { get; set; }
public virtual double EndTime { get; set; }
+ public virtual double Width { get { return EndTime - StartTime; } }
public virtual double TotalArea { get; set; }
public virtual double Area { get { return Math.Max(0, TotalArea - Background); } }
public virtual double Background { get; set; }
Modified: branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Model/Peaks.cs
===================================================================
--- branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Model/Peaks.cs 2010-11-23 00:11:01 UTC (rev 2386)
+++ branches/topograph_preview/pwiz/pwiz_tools/Topograph/turnover_lib/Model/Peaks.cs 2010-11-23 01:45:49 UTC (rev 2387)
@@ -207,9 +207,59 @@
private DbPeak FindMatchingPeak(TracerFormula targetTracerFormula)
{
- return FindMatchingPeak(targetTracerFormula, -double.MaxValue, double.MaxValue);
+ var basePeak = GetBasePeak();
+ double retentionTimeShift = Workspace.GetMaxIsotopeRetentionTimeShift();
+ double minStartTime = basePeak.StartTime;
+ double maxEndTime = basePeak.EndTime;
+ int eluteBefore, eluteAfter;
+ RelativeElutionTime(basePeak.TracerFormula, targetTracerFormula, out eluteBefore, out eluteAfter);
+ if (eluteBefore > 0)
+ {
+ minStartTime -= retentionTimeShift;
+ }
+ if (eluteAfter > 0)
+ {
+ maxEndTime += retentionTimeShift;
+ }
+ return FindMatchingPeak(targetTracerFormula, minStartTime, maxEndTime);
}
+ private void RelativeElutionTime(TracerFormula tracerFormulaStd, TracerFormula tracerFormula, out int eluteBefore, out int eluteAfter)
+ {
+ eluteBefore = eluteAfter = 0;
+ foreach (var tracerDef in PeptideAnalysis.Workspace.GetTracerDefs())
+ {
+ int diff = tracerFormula.GetElementCount(tracerDef.Name) - tracerFormulaStd.GetElementCount(tracerDef.Name);
+ if (diff == 0)
+ {
+ continue;
+ }
+ if (tracerDef.IsotopesEluteEarlier)
+ {
+ if (diff > 0)
+ {
+ eluteBefore+=diff;
+ }
+ else
+ {
+ eluteAfter-=diff;
+ }
+ }
+ if (tracerDef.IsotopesEluteLater)
+ {
+ if (diff > 0)
+ {
+ eluteAfter+=diff;
+ }
+ else
+ {
+ eluteBefore-=diff;
+ }
+ }
+ }
+ }
+
+
private DbPeak FindMatchingPeak(TracerFormula targetTracerFormula, double minStartTime, double maxEndTime)
{
var tracerChromatograms = GetTracerChromatograms();
@@ -233,23 +283,6 @@
break;
}
var linearRegression = GetLinearRegression(targetTracerFormula, startTime, endTime);
- double distance;
- if (endTime < basePeak.StartTime)
- {
- distance = basePeak.StartTime - endTime;
- }
- else if (startTime > basePeak.EndTime)
- {
- distance = startTime - basePeak.EndTime;
- }
- else
- {
- distance = 0;
- }
- if (distance > Workspace.GetMaxIsotopeRetentionTimeShift())
- {
- continue;
- }
double score = linearRegression.Correlation;
if (bestLinearRegression == null || score > bestScore)
{
@@ -510,23 +543,20 @@
{
double width = oldBasePeak.EndTime - oldBasePeak.StartTime;
double minStartTime, maxEndTime;
- switch (adjustPeaksMode)
+ if (adjustPeaksMode == AdjustPeaksMode.Full)
{
- default:
- case AdjustPeaksMode.Full:
- minStartTime = -double.MaxValue;
- maxEndTime = double.MaxValue;
- break;
- case AdjustPeaksMode.Overlapping:
- minStartTime = peak.StartTime - width;
- maxEndTime = peak.EndTime + width;
- break;
- case AdjustPeaksMode.Narrow:
- minStartTime = Math.Min(peak.StartTime, peak.EndTime - width);
- maxEndTime = Math.Max(peak.EndTime, peak.StartTime + width);
- break;
+ newPeak = result.FindMatchingPeak(tracerFormula);
}
- newPeak = result.FindMatchingPeak(tracerFormula, minStartTime, maxEndTime);
+ else if (adjustPeaksMode == AdjustPeaksMode.Overlapping)
+ {
+ newPeak = result.FindMatchingPeak(tracerFormula, peak.StartTime - width, peak.EndTime + width);
+ }
+ else if (adjustPeaksMode == AdjustPeaksMode.Narrow)
+ {
+ newPeak = result.FindMatchingPeak(tracerFormula,
+ Math.Min(peak.StartTime, peak.EndTime - width),
+ Math.Max(peak.EndTime, peak.StartTime + width));
+ }
}
if (newPeak == null)
{
@@ -588,6 +618,23 @@
}
return tracerPercent;
}
+
+ public void RetentionTimeShift(out double rtShift, out double residuals)
+ {
+ var lstX = new List<double>();
+ var lstY = new List<double>();
+ foreach (var peak in ListChildren())
+ {
+ int eluteBefore, eluteAfter;
+ RelativeElutionTime(TracerFormula.Empty, peak.TracerFormula, out eluteBefore, out eluteAfter);
+ lstX.Add(eluteAfter - eluteBefore);
+ lstY.Add((peak.StartTime + peak.EndTime) / 2);
+ }
+ var statsX = new Statistics(lstX.ToArray());
+ var statsY = new Statistics(lstY.ToArray());
+ rtShift = statsY.Slope(statsX);
+ residuals = Statistics.StdDevB(statsY, statsX);
+ }
}
public enum AdjustPeaksMode
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