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  • Agilent ChemStation for UV-Visible Spectroscopy

    Understanding Your UV-Visible Spectroscopy System

    

  • Understanding Your UV-Visible Spectroscopy System

    Notices © Agilent Technologies, Inc. 2000, 2003-2008, 2011, 2013, 2014, 2016

    No part of this manual may be reproduced in any form or by any means (including elec- tronic storage and retrieval or translation into a foreign language) without prior agree- ment and written consent from Agilent Technologies, Inc. as governed by United States and international copyright laws.

    Manual Part Number G1115-90020

    Edition 09/16

    Agilent Technologies Australia [M] Pty Ltd 679 Springvale Road Mulgrave, VIC, Australia, 3170

    www.agilent.com

    Research Use Only This product may be used as a component of an in vitro diagnostic system if the sys- tem is registered with the appropriate authorities and complies with the relevant regulations. Otherwise, it is intended only for general laboratory use.

    Warranty

    The material contained in this docu- ment is provided “as is,” and is sub- ject to being changed, without notice, in future editions. Further, to the max- imum extent permitted by applicable law, Agilent disclaims all warranties, either express or implied, with regard to this manual and any information contained herein, including but not limited to the implied warranties of merchantability and fitness for a par- ticular purpose. Agilent shall not be liable for errors or for incidental or consequential damages in connec- tion with the furnishing, use, or per- formance of this document or of any information contained herein. Should Agilent and the user have a separate written agreement with warranty terms covering the material in this document that conflict with these terms, the warranty terms in the sep- arate agreement shall control.

    Technology Licenses The hardware and/or software described in this document are furnished under a license and may be used or copied only in accor- dance with the terms of such license.

    Restricted Rights Legend If software is for use in the performance of a U.S. Government prime contract or subcon- tract, Software is delivered and licensed as “Commercial computer software” as defined in DFAR 252.227-7014 (June 1995), or as a “commercial item” as defined in FAR 2.101(a) or as “Restricted computer soft- ware” as defined in FAR 52.227-19 (June 1987) or any equivalent agency regulation or contract clause. Use, duplication or disclo- sure of Software is subject to Agilent Tech- nologies’ standard commercial license terms, and non-DOD Departments and Agencies of the U.S. Government will

    receive no greater than Restricted Rights as defined in FAR 52.227-19(c)(1-2) (June 1987). U.S. Government users will receive no greater than Limited Rights as defined in FAR 52.227-14 (June 1987) or DFAR 252.227-7015 (b)(2) (November 1995), as applicable in any technical data.

    Safety Notices

    CAUTION

    A CAUTION notice denotes a haz- ard. It calls attention to an operat- ing procedure, practice, or the like that, if not correctly performed or adhered to, could result in damage to the product or loss of important data. Do not proceed beyond a CAUTION notice until the indicated conditions are fully understood and met.

    WARNING

    A WARNING notice denotes a hazard. It calls attention to an operating procedure, practice, or the like that, if not correctly per- formed or adhered to, could result in personal injury or death. Do not proceed beyond a WARNING notice until the indicated condi- tions are fully understood and met.

    Microsoft® is a U.S. registered trademark of Microsoft Corporation.

    Software Revision This handbook is for B.05.xx revisions of the Agilent ChemStation software, where xx is a number from 00 through 99 and refers to minor revisions of the software that do not affect the technical accuracy of this hand- book.

  • In This Guide… This manual describes the data processing operations of your UV-Visible spectrophotometer and Agilent ChemStation software for UV-Visible spectroscopy. It describes good laboratory practice (GLP) guidelines and explains the data processing calculations.

    1 Overview of Data Processing

    This chapter gives an overall summary of how data is acquired and processed in the spectrophotometer and then processed and displayed by the Agilent ChemStation.

    2 Agilent ChemStation Registers and Views

    This chapter explains the concepts of registers and views, which are the basis of data storage and display in the Agilent ChemStation.

    3 Tasks

    This chapter describes the parameters and operation of the four Agilent ChemStation tasks: Fixed Wavelengths, Spectrum/Peaks, Ratio/Equation, and Quantification.

    4 Spectral Processing and Data Transformation

    This chapter explains how math functions are used to process raw spectral data, and how wavelength data are extracted from processed data for evaluation

    5 Evaluation

    This chapter explains the Agilent ChemStation evaluation procedures.

    6 Reports

    This chapter describes the format and contents of the reports that are available with the general purpose UV- Visible software for the Agilent ChemStation

    7 Interactive Math Functions

    This chapter contains full explanations of the math functions, including their operation at limiting conditions

    Understanding Your UV-Visible Spectroscopy System 3

  • 8 Configuration and Methods

    This chapter explains details of configuration, and describes the software structure and method operation

    9 Verification

    This chapter describes the process of system verification and describes each of the verification tests in detail. Verification is the process of evaluating your spectrophotometer to ensure that it complies with documented specifications.

    4 Understanding Your UV-Visible Spectroscopy System

  • Contents

    1 Overview of Data Processing 9

    Data Processing in the UV-Visible Spectrophotometer 10

    Agilent Cary 8454 UV-Visible Spectrophotometer 11

    Dark Current Correction 11 Stray Light Correction 12 Variance 12 Reference Spectrum 12 Absorbance Spectra 12 Wavelength Calibration 14 Invalid Data 14

    Data Flow in the Agilent ChemStation 15

    Data Flow for Samples 15 Data Flow for Standards 16

    2 Agilent ChemStation Registers and Views 19

    Registers 20

    Structure and Contents of Registers 21 Data Structure of Spectra 23

    Views 24

    Relationship Between Views and Registers 24

    3 Tasks 25

    Fixed Wavelength Task 26

    Spectrum/Peak 27

    Ratio/Equation 28

    Understanding Your UV-Visible Spectroscopy System 5

  • Contents

    Quantification 30

    4 Spectral Processing and Data Transformation 33

    Spectral Processing 34

    Absorbance 34 Transmittance 34 Derivative 34

    Data Transformation 35

    Use Wavelengths 35 Background Correction 35

    5 Evaluation 39

    Evaluation using an Equation 40

    Quantification 41

    Beer-Lambert Law 41 Calibration 42 Calibration Results 48 Quantification of Unknown Samples 50

    6 Reports 51

    Method Report 53

    Results Report 55

    Automation Reports 56

    7 Interactive Math Functions 57

    Unitary Operations 58

    Absorbance 58 Transmittance 59 Derivative 60 Scalar Add 63 Scalar Multiply 63

    6 Understanding Your UV-Visible Spectroscopy System

  • Contents

    Binary Operations 64

    Add 64 Subtract 65

    8 Configuration and Methods 67

    System Configuration 68

    Configuring the Hardware 68

    The Configuration File 70

    Methods 71

    The Structure of Methods 71 Method Files 72 On Using a Method 73

    The ChemStation.ini File 75

    The Directory Structure 76

    File Formats 79

    9 Verification 81

    Configuration of Verification 82

    Verification Tests 83

    Wavelength Accuracy 83 Photometric Accuracy 86 Stray Light 88 Resolution 89 Noise 89 Baseline Flatness 90 Stability 91

    Spectrophotometer Selftests 92

    Flow Test 93

    Index 95

    Understanding Your UV-Visible Spectroscopy System 7

  • Contents

    8 Understanding Your UV-Visible Spectroscopy System

  • Agilent ChemStation for UV-Visible Spectroscopy Understanding Your UV-Visible Spectroscopy System

    1 Overview of Data Processing

    Data Processing in the UV-Visible Spectrophotometer 10

    Data Flow in the Agilent ChemStation 15

    9Agilent Technologies

  • 1 Overview of Data Processing Data Processing in the UV-Visible Spectrophotometer

    Data Processing in the UV-Visible Spectrophotometer

    The following sections give an outline of how the UV-Visible spectrophotometer evaluates and processes spectra. All of these processes are implemented in firmware within the instrument. Since raw data is generally considered to be the actual values delivered by the measurement device to the controller (that is, the absorbance values), only an overview of the internal data processing is given here. Details of the algorithms are not provided.

    10 Understanding Your UV-Visible Spectroscopy System

  • Overview of Data Processing 1 Agilent Cary 8454 UV-Visible Spectrophotometer

    Agilent Cary 8454 UV-Visible Spectrophotometer

    The optical system of the UV-Visible spectrophotometer is shown in Figure 1. It uses two light sources, a deuterium

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