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Quality Assurance for Chemistry and Environmental Science: Metrology from pH Measurement to Nuclear Waste Disposal
Edited by Meinrath, Günther and Schneider, Petra
Springer
2007
Hardcover 326pp plus CD-ROM ISBN 9783540712718
£92.00
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Metrological concepts like traceability or measurement uncertainty form important parts of international treaties
and normative documents. Their applications e.g. in chemical or food analysis or in environmental monitoring
are entering our daily life. The development of those concepts has been driven by demand on a world-wide
scale from trade, industry and the legal systems. In the future, no chemist, geochemist, chemical , civil or
environmental engineer and no other specialist dealing with chemical measurement data, and no decision maker,
neither in trade and industry, in public or medical services, in the political and diplomatic arenas or in academic
research can afford not to become acquainted with metrology, its concepts and impact.
This book provides a basic overview over the relevant metrological concepts like traceability, ISO uncertainties
or cause-and-effect diagrams. The applications described in great detail range from progression-of-error type
evaluation of the measurement uncertainty budget to complex applications like pH measurement or speciation
calculations for aqueous solutions. The consequences of a measurement uncertainty concept for chemical data
are outlined for geochemical modeling applied to transport in the subsurface and to nuclear waste disposal.
Special sections deal with the deficits of existing thermodynamic data for these applications and with the current
position of chemical metrology in respect to other quality assurance measures, e.g. ISO 900x, GLP,
European and U.S.-American standards. The CD-ROM accompanying the book provides two
illustrative programmes (for IBM PCs and derivatives; with manuals and example data sets) and important
official documents and guides in PDF format.
Of interest to chemists, geochemists and geologists, chemical and civil engineers, consultants active in
waste disposal, environmental safety, geochemical and transport modeling, governmental and non-governmental
organisations for environmental control and radioactive waste disposal
Contents
1 Concepts of Metrology
1.1 OrganisationandFramework
1.1.1 Metrology - An Introduction into its History
and its Organisation
1.1.2 The international Framework in Metrology
1.2 Convention and Definitions
1.2.1 A Definition of Convention
1.2.2 Terms of Metrology:A Measurement is a Comparison
1.2.3 Concepts of Metrology
1.3 Statistics
1.3.1 Statistical Basics
1.3.2 Distributions
1.3.3 Normal Distribution
1.3.4 Central Limit Theorem
1.3.5 Cumulative Normal Distribution
1.3.6 Empirical Distribution Function(EDF) .
1.3.7 Comparing EDF and Normal Distribution: Kolmogorov-SmirnovTest
1.3.8 Linear Regression
1.3.9 Coverage and Confidence Regions
1.3.10 Correlation
1.3.11 Progression of Error
1.4 Metrology in Standard Situations
1.4.1 Assessing Measurement Uncertainty
1.4.2 Top-down Approach
1.4.3 Nordtest Approach
1.4.4 Bottom-up Approach: Measurement of pH in a Low-Ionic Strength Water
1.5 Metrology in Complex Situations
1.5.1 Calibration by Linear Relationships
1.5.2 Calibration by Ordinary Linear Regression(OLS)
1.5.3 Alternative Methods for Obtaining Straight Line Parameters
1.5.4 Application Examples
1.5.5 Analysis of Linear Calibration Curves: A Summary
1.6 Metrology in Complex Situations: Non-Normality, Correlation andNon-Linearity
1.6.1 Resampling Methods-An Introduction
1.6.2 Bootstrapping Regression Schemes .
1.6.3 Bootstrap Confidence Bands and Inference Regions
1.7 Metrology in Complex Situations:Examples
1.7.1 Importance of Complex Situations in Environmental Sciences
and Geochemical Modeling
1.7.2 Non-Linearity, Correlation and Non-Normality:
A Working Example
1.7.3 Cause-and-Effect Approach to Quantities
from Complex Situations
1.7.4 Random Sampling by Uniform and Normal Deviates
1.7.5 Correlation Within the Disturbances and Parameters -
The Moving Block Bootstrap(MBB)
1.7.6 Predictions in Presence of Measurement Uncertainty:
Efficient Sampling from Multidimensional Distributions
1.7.7 Deciding when a Limit Value has been Exceeded:
Measurement Uncertainty and Law.
1.7.8 Further Considerations
1.8 Deficit Analysis of Existing Thermodynamic Data
for Environmental Simulation
1.8.1 Uncertainty Contributions from Methodology and Practice
1.8.2 Uncertainty Contributions from Ionic Strength Corrections
1.8.3 UncertaintyContributionsfrompH
1.8.4 Uncertainty Contributions from Metal Ion Concentration
Determination
1.8.5 Uncertainties from Subsequent Manipulation, Selection
and Recalculation
1.8.6 Overestimation of Measurement Results
1.8.7 Summary: The Need for Performance Assessment
of Analytical Chemistry Methods
2 Metrology in Chemistry and Geochemical Modeling
2.1 Geochemica lModeling-An Introduction
2.1.1 Groundwater Models
2.1.2 Discretisation Methods for Space
2.1.3 Discretisation Methods for Time
2.1.4 Compartment Models .
2.1.5 Geochemical Models
2.2 Handling of Uncertainty in Geochemical Modeling
2.2.1 Uncertainty and Sensitivity Analysis
2.2.2 A Conceptual Model of Geochemical Modeling Codes
2.2.3 Importanceof theThermodynamic"Database"
2.2.4 Sensitivity Analysis
2.2.5 Uncertainty Analysis
2.3 Geochemical Modeling and Decision Making
2.3.1 Being Confronted with Geochemical Models
and Their Results-Some Guidelines
2.3.2 "It'sGood! It'sCalculated by a Computer!"
2.4 Criteria for and Deficits in Chemical Data
for Geochemical Modeling .
2.4.1 Deficit Analysis of Thermodynamic Data
2.4.2 Criteria for the Determination and Reporting
of Thermodynamic Data
2.4.3 Comments
2.4.4 Deficit Analysis of Surface Interaction Parameters
2.4.5 Example:Surface Complexation
2.4.6 Criteria for Determining and Reporting Data for Surface
Interaction Parameters
3 Metrological Principles Applied to Geohydraulic Data
3.1 A Brief Summary in Geohydraulics
3.1.1 Permeability and Metrology
3.1.2 Transfer of Laboratory-Determined Permeability Data
to the Aquifer
3.1.3 Models for the Three-Dimensional Description
of Permeabilities
3.2 Measurement of Geohydraulic Parameters in Laboratory
and Field
3.2.1 Sample Quality and its Influenceon Permeability Data
3.2.2 Pore Volume Measurement
3.2.3 Laboratory Experiments for the Measurement of Permeability
3.2.4 Contribution of Geophysical Methods to Permeability
Measurements
3.2.5 In-Situ Measurement of Permeability
and Hydraulic Conductivity
3.3 Cause-and-Effect Analysis
for Geohydraulic Measurement Values
3.3.1 General Approach to Quality Assurance
of Permeability Data .
3.3.2 Cause-and-Effects Analysis .
3.3.3 Quality Criteria of Permeability Data
3.4 Practical Approach to the Application
of Metrological Concepts in Geohydrology
3.4.1 Parametric Uncertainty Analysis of Permeability Data
3.4.2 A Practical Example
A Appendix
A.1 Overview of CD Content
A.2 A Brief Introduction into the Computer Codes
a The LJUNGSKILE Program
bThe TBCAT_S Program
A.3 Read Me Text and License Agreement
A.3.1 Descriptionof the Contents of the CD-ROM
A.3.2 Hard-and Software
A.3.3 HelpDesk
A.3.4 LicenceAgreement, Including Warranty and Liabilities
A.3.5 FinalProvisions
References
Subject Index
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