LabSolutions Data Acquisition & Processing Theory Guide

仪器资料 · 发表于 2018-8-30 14:24:52

1 Data Processing Parameters
1.1 Peak Integration Parameters ...............................................................................1
1.1.1 Peak Integration Parameters and Operation Flow .............................................2
1.1.2 [Width] (The Minimum Width at Half-Height)......................................................4
1.1.3 [Slope] (Peak Detection Sensitivity Determining Peak Start/End)...................... 5
1.1.4 Slope Test ..........................................................................................................6
1.1.5 [Drift] (Slope to Define Baseline)........................................................................ 8
1.1.6 Integrating Unresolved Peaks ..........................................................................10
1.1.7 [T.DBL] (Time to Change the Peak Detection Parameters) .............................12
1.2 Identification Parameters ...................................................................................14
1.2.1 Window Method and Band Method ..................................................................14
1.2.2 Absolute/Relative Retention Time Methods .....................................................15
1.2.3 Identification of Adjacent Peaks .......................................................................18
1.2.4 Grouping ..........................................................................................................21
1.3 Quantitative Methods.........................................................................................22
1.3.1 Quantitative Methods and Equations (with Dilution Factor) .............................23
1.3.2 Quantitative Methods and Equations (without Dilution Factor) ........................25
1.3.3 Rounding..........................................................................................................27
1.4 Accuracy and Deviation Between the Standard Concentrations .......................28
1.4.1 Accuracy [%] ....................................................................................................28
1.4.2 %Deviation .......................................................................................................28
2 Calibration Curve
2.1 Calibration Curve Type ......................................................................................29
2.1.1 Linear ...............................................................................................................29
2.1.2 Point to Point....................................................................................................30
2.1.3 Quadratic and Cubic ........................................................................................30
2.1.4 Mean RF ..........................................................................................................31
2.1.5 Exponential ......................................................................................................31
2.1.6 Manual RF (Linear, Exponential)......................................................................32
2.1.7 Quantitation Using the Calibration Curve for Another Component................... 32
2.1.8 Least Square Method and Weighted Least Square Method ............................33
2.2 Calibration Curve Correction .............................................................................36
2.2.1 Calibration Curves Using Standard Concentration Factors..............................36
2.2.2 Calibration Curves for Multiple Target Components ........................................37
3 Equations
3.1 Noise/Drift Calculation Parameters ................................................................... 39
3.1.1 Noise Calculation Methods .............................................................................. 39
3.1.2 Detection/Quantitation Limit Coefficients ......................................................... 41
3.1.3 Drift Settings..................................................................................................... 41
3.2 QA/QC Parameters ........................................................................................... 42
3.2.1 Common Items................................................................................................. 42
3.2.2 Calibration ........................................................................................................ 42
3.2.3 Quality Control ................................................................................................. 44
3.2.4 Recovery .......................................................................................................... 44
3.2.5 Degradation Check .......................................................................................... 45
3.2.6 Noise/Drift Check ............................................................................................. 45
3.3 Column Performance Equations........................................................................ 45
3.4 Calculation of Relative Retention Time ............................................................. 53
3.5 Methods for Calculating Peak-to-Valley Ratio ................................................... 54
3.6 Background Compensation Processing ............................................................ 55
3.7 AART Retention Time Calculation Method........................................................ 57
3.7.1 Calculation Method for Retention Times in Compound Table.......................... 57
3.7.2 Calculation Method for Retention Indexes in Compound Table....................... 60
4 Peak Purity Algorithms
4.1 Basic Principles of Peak Purity Analysis ........................................................... 63
4.1.1 Calculating the Similarity.................................................................................. 63
4.1.2 Calculating the Threshold ................................................................................ 64
4.1.3 Calculating the Peak Purity .............................................................................. 65
4.1.4 Peak Purity Analysis Result Example .............................................................. 69
4.2 Method Development for Peak Purity Analysis ................................................. 70
4.2.1 Specifying the Multi-Chromatogram Wavelength............................................. 70
4.2.2 Calculating the Noise Spectrum....................................................................... 71
4.2.3 Defining the Wavelength Range ...................................................................... 72
4.2.4 Specifying the Compensation Coefficient ........................................................ 72
4.2.5 Spectrum Background Compensation ............................................................. 73
4.2.6 Setting the [Compute Purity] Options............................................................... 74
4.3 Method Optimization.......................................................................................... 74
4.3.1 Method Development ....................................................................................... 74
4.3.2 Method Validation ............................................................................................ 76
4.3.3 Interpretation of the Method Validation Result ................................................. 77
4.3.4 Application Examples....................................................................................... 77