the general aim of analytical chemistry is to make
DESCRIPTION
THE GENERAL AIM OF ANALYTICAL CHEMISTRY IS TO MAKE. THE INTRINSIC BUT LATENT INFORMATION ON AN OBJECT. EVIDENT, MEASURABLE, TRUTHFUL AND USEFUL. LATENT. CHEMICAL. INTRINSIC. IDENTIFICATION. ORIGIN. INFORMATION. CHARACTERIZATION. TECHNICAL. QUALITY. BASIC. APPLIED. EVIDENT. - PowerPoint PPT PresentationTRANSCRIPT
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
METROLOGYIN
CHEMISTRY
ANALYTICAL CHEMISTRY-QUALITYBINOMIAL GENERAL ASPECTS
PRACTICALAPPROACHES
FINALREMARKS
PRINCIPAL DIFFERENCESBETWEEN
PHYSICAL AND CHEMICALMEASUREMENTS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
C
SYNTHESIS
APPLICATIONSTHEORY
ANALYSIS
AN INFORMATION SCIENCE
ANALYTICAL CHEMISTRY
THE DISCIPLINE OF CHEMICAL MEASUREMENTS
THE CHEMICAL METROLOGICAL DISCIPLINE
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
THE GENERAL AIM OF ANALYTICAL CHEMISTRY IS TO MAKETHE INTRINSIC BUT LATENT INFORMATION ON AN OBJECTEVIDENT, MEASURABLE, TRUTHFUL AND USEFUL
INFORMATION
CHEMICAL
EVIDENTMEASURABLE
AVAILABLE
LATENTINTRINSIC
USEFULTRUTHFUL
IDENTIFICATION ORIGIN
CHARACTERIZATION
QUALITY
APPLIEDBASIC
TECHNICAL
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
THE MAIN GOAL OF ANALYTICAL CHEMISTRY IS TO MINIMIZEUNCERTAINTY ON THE CHEMICAL INFORMATION OF A OBJECT
OR A SYSTEM
THREE TYPES OF CHEMICAL INFORMATION
ANALYTICALINFORMATION
ROUTINELYPRODUCED
REALQUALITY
INFORMATIONCONSIDEREDTO BE TRUE
AC
CU
RA
CY
UNCE
RTAI
NTY
REFERENTIALQUALITY
INTRINSICINFORMATION
IDEALQUALITY TRUENESS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
BASIC FACET
QUALITY
APPLIED FACET
ATTRIBUTESCHARACTERISTICS
FEATURES
SATISFACTIONOF CLIENT
REQUIREMENTS
ANALYTICALPROPERTIES
ANALYTICALPROBLEMS
SOLVING
ANALYTICALCHEMISTRY
METROLOGYIN CHEMISTRY
COHERENCE BETWEENREQUESTED AND
DELIVERED CHEMICALINFORMATIONS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
REFERENCES FORANALY TICAL QUALITY
QUALITY COMPARISON
TO WHAT?
MEASUREMENTSTANDARDS
INTANGIBLESTANDARDS
NORMS / GUIDES, etc
CHARACTERISTICSOF THE CLIENT'S
INFORMATION NEEDS
METROLOGICALQUALITY
ANALYTICALPROBLEMSOLVING
BASICFACET
ANALYTICALQUALITY
APPLIEDFACET
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
TRACEABILITYANALYTICALPROBLEMS
SOLVINGPROPERSAMPLING
RAPIDITY,COSTS,
etc
COHERENCE BETWEENDELIVERED AND
REQUESTEDINFORMATIONS
QUALITY OFANALYTICAL
INFORMATION
THE HYDRODYNAMIC MIXING MODEL OFTHE INTEGRAL ANALYTICAL QUALITY
METROLOGICALQUALITY
REPR
ESEN
-
TATI
VENE
SS
ACCU
RACY
FITNES
SFO
RPU
RPOSE
LOW
UNCE
RTAI
NTY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
ISMETROLOGY
IN CHEMISTRY
UNDER THE RESPONSIBILITYOF ANALYTICAL CHEMISTRY?
THE EXCLUSIVE GOAL OFANALYTICAL CHEMISTRY?
RELATED TO THE FOUNDAMENTALSOF ANALYTICAL CHEMISTRY?
RELATED TO THE QUALITYOF THE ANALYTICAL INFORMATION?
DIRECTLY
YES
YES
YES
YES
NO
NO
INDIRECTLY
RELATED TOFITNESS FOR PURPOSE?
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
NATUREOF
MEASUREDPARAMETERS
PHYSICAL
ANALYTICAL CHEMISTRY
CLASSICAL
PHYSICO-CHEMICAL
CHEMICAL BIOCHEMICAL
BIOLOGICAL
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
METROLOGY IN CHEMISTRY
MEASUREMENTS OF (BIO)CHEMICALPARAMETERS
COMMON BASIC PRINCIPLES
DIFFERENT PRACTICALCONNOTATIONS
AS REGARDS:
METROLOGY IN PHYSICSIN BIOLOGY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PHYSICALMEASUREMENTS
BASIC PRINCIPLES OF METROLOGY
CHEMICALMEASUREMENTS
BIOLOGICALMEASUREMENTS
PHYSICALMEASUREMENTS
APPLIED FACETS OF METROLOGY
CHEMICALMEASUREMENTS
BIOLOGICALMEASUREMENTS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
METROLOGYIN
CHEMISTRY
PHYSICAL
CHEMICAL
BIOLOGICAL
BIOCHEMICAL
PHYSICO-CHEMICAL
NATURE OFMEASURED
PARAMETERSBASIC
PRINCIPLES
RELEVANT DIFFERENCES FROM APRACTICAL POINT OF VIEW
DEGREE OFDIFFICULTY
TO PERFORMRELIABLE
MEASUREMENTS
AVAILABILITYOF PROPER
MEASUREMENTREFERENCES
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
ANALYTICAL CHEMISTRY,TOMORROW
SYSTEMATIC TREATMENT ASINFORMATION SCIENCE
TO PROPITIATEQUALITY DEVELOPMENTS
EXPLORATION OF ITSMETROLOGICAL CHARACTER
AUTOMATIZATION,MINIATURIZATION, SIMPLIFICATION
RESPONSIVEANALYTICAL TOOLS
TOOLS
PROCESSES
EXPANDING BOUNDARIES
MORE EMPHASIS ON THEANALYTICAL PROBLEM
NEW PEDAGOGICALAPPROACHES
ANALYTICAL QUALITY
GENERIC
B A S I C
SPECIFIC
T R E N D S
DISTINCTIONINTRINSIC AND SHARED
FOUNDAMENTALS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
TRADITIONALAPPROACH
ANALYTICAL CHEMISTRY
CHANGES
POSITIVE EVOLUTION TO BASICANALYTICAL QUALITY
ANALYTICAL CHEMISTRY IS BOTHTECHNICALLY AND SCIENTIFICALLYENRICHED (no crucial innovations arereally introduced)
OLD PRINCIPLES DO NOT DISAPPEAR;RATHER THEY ARE IMPROVED
METROLOGICALAPPROACH
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
TRADITIONALAPPROACH
METROLOGICALAPPROACH
ACCURACY
PRECISION
STANDARD,OFFICIAL ...METHODS
TRACEABILITY
UNCERTAINTY
PRIMARYMETHODS
TRACEABLEMETHODS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
TRADITIONALAPPROACH
METROLOGICALAPPROACH
GLOBAL INTERESTON THE ANALYTICAL
PROCESS
NON-SYSTEMATICGENERICINTEREST
ON QUALITY
LITTLE ATTENTIONPAID TO OTHERLABORATORIES
EMPHASIS ON
IMPLEMENTATION OFQUALITY SYSTEMS
(QA, QC, QA)
MORE EMPHASISON REFERENCES
(measurementsstandards)
MORE EMPHASIS ONTHE QUALITY OFMEASUREMENTS
- COMPARABILITY- HARMONIZATION
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
CHEMICALMEASUREMENT
PROCESSES
BETWEEN
TO OUTLINE THEINTRINSIC
FEATURES OFMETROLOGY IN
CHEMISTRY
TO DEMONSTRATE THENEED OF SPECIFIC
DEVELOPMENTS OFMETROLOGY IN CHEMISTRY
IMMEDIATEEXTRAPOLATIONSARE GENERALLY
WRONG ANDDANGEROUS
NORM, GUIDESAND DICTIONARIES
ARE STRONGLYBASED BY THE
TRADITIONON PHYSICAL
METROLOGISTS
TO LEARN FROM ANDTAKE ADVANTAGESOF DEVELOPMENTS
IN PHYSICAL (CLASSICAL)METROLOGY IN ORDER
TO CAREFULLY ADAPT THEMTO CHEMICAL METROLOGY
PHYSICALMEASUREMENT
PROCESSESCMPs
AS A WAY
ESTABLISHING THE MOST RELEVANTDIFFERENCES
PMPs
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
CMPs ARE STRONGLY SAMPLE-DEPENDENTPMPs ARE VIRTUALLY SAMPLE-INDEPENDENT
QUITE SIMILAR PMPs CAN BE APPLIED TO MEASURE
THE LENGTH OF A TABLE
I
THE HEIGHT OF A TREE THE DISTANCE BET-WEEN TWO OBJECTS
DIFFERENT CMPs (MAINLY THE FIRST STEP) MUST BEAPPLIED FOR THE DETERMINATION OF A PESTICIDE IN
WATERS (from spring to waste waters)
SOILS
SEDIMENTS
PLANTS
BIOLOGICAL FLUIDS
COMMERCIALLY AVAILABLE FORMULATIONS
SOILS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
II
AS A CONSEQUENCE OF
MILLIONSOF
CHEMICALSPECIES
THOUSANDSOF
SAMPLE TYPES
PRACTICAL LIMITATION OFMETROLOGY IN CHEMISTRY
FEW GENERAL CMPs AREAVAILABLE
COMBINATION
CMPs ARE HIGHLY VARIED; BY CONTRAST,THERE ARE LESS PMPs WHICH ARE MORE GENERAL
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
III
PO
PRELIMINARYOPERATIONS
OFMEASURINGPROCESSES
IN
CMPs
PMPs
GREAT IMPACT
CMPs
GREAT SIGNIFICANCE
LITTLE IMPORTANCE
FROM A PRACTICAL POINT OF VIEW
ON THE QUALITY OF RESULTS
SAMPLE
RANDOMSYSTEMATIC ERRORS
- TEDIOUS- TIME-CONSUMING
- SOURCE OF
- HAZARDS FOR ANALYST AND ENVIRONMENT
RESULTS
PMPs
MEASURING ANDTRANSDUCING
THE SIGNAL
DATAHANDLING
ANDTREATMENT
PRELIMINARY OPERATIONS RESULTS
MEASURING ANDTRANSDUCING
THE SIGNAL
DATAHANDLING
ANDTREATMENT
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
IV
PMPs RELY ALMOST EXCLUSIVELYON DIRECT-USE INSTRUMENTS
MEASUREMENT EQUIPMENT ARE NOTTHE SOLE FOCUS IN CMPs: MANY
OTHER FACTORS AFFECT THE QUALITYOF RESULTS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
V
SAMPLING
HETEROGENEITY OF OBJECTS AND SAMPLESINTRODUCES SERIOUS ERRORS IN CMPs
THIS PROBLEM IS ALMOST EXCLUSIVE OFMETROLOGY IN CHEMISTRY
KEY ASPECT IN CMPs TOASSURE REPRESENTATIVENESS
DOES NOT EXIST ORIS QUITE SIMPLE IN PMPs
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
5-20% OF THE NEEDS FOR APPROPRIATEMEASUREMENT STANDARDS HAVE BEEN MET
FOR CMPs; COMPARED WITH 80-90% FOR PMPs
VI
WITHOUT QUALITY REFERENCESANALYTICAL CHEMISTRY MAKES NO SENSE
APPROPRIATE REFERENCES IN METROLOGY IN CHEMISTRYARE NOT ONLY CALIBRANTS (AS IN PMPs), BUT
ALSO MATRIX-TYPE (CERTIFIED) REFERENCE MATERIALS
NEED FOR A HIGH NUMBEROF REFERENCES OWING TOTHE GREAT VARIETY OF CMPs
PROBLEM:
DEVELOPMENTOF STANDARDS
HOT RESEARCH TOPICOF ANALYTICAL CHEMISTRY
NEED TO DEVELOPRELIABLE ALTERNATIVESTO ASSURE THE QUALITY
OF RESULTS
STANDARDADDITIONMETHOD
INTERLABORATORYEXCERCISES
MORE PROMINENTROLE IN CMPs
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
VII
UNLIKE IN PMPs, IN CMPs MEASUREMENTSTANDARDS ARE NOT EXCLUSIVELY
USED FOR CALIBRATING INSTRUMENTS
USE OF MEASUREMENTSTANDARDS INMETROLOGY
EQUIPMENTCALIBRATION
METHODOLOGICALCALIBRATION
GLOBALEVALUATION
OTHERS
METROLOGYIN PHYSICS
METROLOGY
IN
CHEMISTRY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
VIII
IN PMPs IS EASIER TO ACHIEVE TRACEABILITYBECAUSE OF:
- AVAILABILITY OF TRANSFER STANDARDS- SIMPLICITY OF THE PROCESSES
BY CONTRAST, TRACEABILITY IN CMPs IS AMETROLOGICAL CHARACTERISTIC DIFFICULTTO BE DEMONSTRATED IN AN ORTHODOXWAY (definition of traceability in the metrologicaldictionary)
THE ORDINARY LAST REFERENCE IN THECHAIN OF COMPARISONS SUPPORTING THETRACEABILITY OF A RESULT IS AN SI UNIT
METROLOGY IN PHYSICS
THE LAST REFERENCE OF THE TRACEABILITYCHAIN CAN BE
- SI UNIT (the kg or the mole)- WELL-STATED STANDARDS (CRM, RF, ...)- PRIMARY METHODS- SPECIALIZED LABORATORIES OF EXCELLENCE- GROUP OF LABORATORIES (proficiency testing)
METROLOGY IN CHEMISTRY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
IX
THE STANDARDS USED IN PMPs ARE, IN GENERAL,HOMOGENEOUS (except SI units); BY CONTRAST
THOSE USED IN CMPs ARE QUITE HETEROGENEOUS
METROLOGYIN
PHYSICS
SI UNIT
NATIONALSTANDARDS
REFERENCELABORATORY
STANDARD
LABSTANDARD
METROLOGYIN
CHEMISTRY
SI UNIT
CHEMICALSTANDARDS
ANALYTICALSTANDARDSPRIMARY
SECONDARY
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
EXAMPLE
TITRIMETRIC DETERMINATION OF CL2 (OXIDANT)
Kg / MOLE
ATOMIC WEIGHTS(I, O, K, S, Cl
KIO3
SIUNITS
CHEMICALSTANDARDS
ANALYTICALSTANDARDS
STOICHIOMETRY
S2O32-
ANALYTICAL
STANDARDS
TITRIMETRY
PRIMARY
1st step IO3- + 5I- + 6H+ 3I2 + 3H2O
2nd step I2 + 2S2O32- S4O6
2-
SECONDARY
ANALYTE
1st step Cl2 + 2I- 2Cl- + I2
2nd step I2 + S2O32- S4O6
2- + 2I-
BURETTE
IO3- - 3 I2 - 6S2O3
2- - 6I2 - 6Cl2
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
BIPM
NON ACCREDITATEDLABORATORIES
NATI
ONAL
METROLOGI CAL LABORATORIES
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
X
THE EXISTENCE OF A WELL-ESTABLISHEDNATIONAL AND INTERNATIONAL NETWORKOF PHYSICAL LABORATORIES IS A GREAT
ADVANTAGE OF METROLOGY IN PHYSICS, THATIN FACT DOES NOT EXIST IN CHEMISTRY
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
XI
THE PRACTICAL APPROACH TO UNCERTAINTYIN CMPs AND PMPs IS QUITE DIFFERENT
PHYSICAL
CHEMICALMEASUREMENTS
THE CLASSICAL APPROACH TO CALCULATEUNCERTAINTY IN METROLOGY INPHYSICS CAN NOT BE DIRECTLY
APPLIED IN CHEMICAL MEASUREMENTS
TYPE OFERRORS
PHYSICALMEASUREMENTS
CHEMICALMEASUREMENTS
BIAS
RANDOM
- PREDOMINANT- CORRECTABLE
- SMALLER
DIFFICULT TOIDENTIFY AND ERADICATE
PREDOMINANT
ENTIRELYDIFFERENT
ERRORPATTERNS
BEHAVEDIFFERENTLY
OF REPLICATION
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DIFFERENCES BETWEEN CHEMICAL (CMPs) ANDPHYSICAL MEASUREMENT PROCESSES (PMPs)
XII
QUALITATIVE ANALYSIS IS A DISTINCTASPECT OF METROLOGY IN CHEMISTRY
AS IT DOES NOT ALMOST EXIST INMETROLOGY IN PHYSICS
THE BINARY YES/NO RESPONSEIS CRUCIAL IN TODAY'S AND
TOMORROW ANALYTICAL CHEMISTRY
THERE IS A NEED TO DEVELOPSPECIFIC
METROLOGICAL PRINCIPLESIN
QUALITATIVE ANALYSIS
IDENTIFICATION
HYBRIDATION
RESPONSIVEANALYTICAL
SYSTEMS
POWERFULSEPARATIONTECHNIQUES
POWERFULIDENTIFICATION
TECHNIQUES
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICALAPPROACHES
TO
METROLOGY IN CHEMISTRY
THE FRAMEWORK OF ANALYTICALCHEMISTRY-QUALITY BINOMIAL
ITS INHERENT FEATURES
THE DIFFERENCES BETWEEN
TAKING INTOACCOUNT
CMPsPMPs
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
SAMPLINGPRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRYUNCERTAINTYCALCULATIONSCALIBRATION LASTREFERENCEIN THETRACEABILITYCHAIN INTERNALQUALITYCONTROLVALIDATIONPROFICIENCYTESTING I
SAMPLING
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY
UNCERTAINTYCALCULATIONS
CALIBRATION LASTREFERENCE
IN THETRACEABILITY
CHAIN
INTERNALQUALITY
CONTROL
VALIDATION
PROFICIENCYTESTING
I
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY II
SAMPLING
PRELIMINARY OPERATION OF CMPs THATCAN SIGNIFICANTLY CONTRIBUTE TO
THE UNCERTAINTIES OF RESULTS
NEED TO SYSTEMATICALLY CONSIDERSAMPLING IN QUALITY SCHEMES,
NORMS, GUIDES CONCERNING METROLOGYIN CHEMISTRY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY III
UNCERTAINTYCALCULATIONS
UNCERTAINTY IS A KEY ASPECT OF TRACEABILITY:IT IS NECESSARY TO IDENTIFY ALL SOURCES OFUNCERTAINTY
MAIN APPROACHES TO QUANTIFYING UNCERTAINTYIN CHEMICAL ANALYSIS
BOTTOM-UP APPROACH- Guide to the Expression of Uncertainty in Measurements (1995) ISO- Quantifying Uncertainty in Analytical Measurement (1995) EURACHEM
see next transparency
FAR FROMTHE REALITYIN CHEMICAL
MEASUREMENTS
GLOBAL APPROACH
OTHERS
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
GLOBAL APPROACH TO CALCULATEUNCERTAINTIES OF CMPs
CRM
U = U + U2 2 2TOTAL SAMPLE PROCESS
REPLICATES
S
S
S
.
.
.
S
1
2
3
n
results U
results U
results U
results U
S
S
S
S
1
2
3
n
RESULTS UPROCESS
USAMPLE
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY IV
CALIBRATION
ESSENTIALASPECT OF
ANALYTICALQUALITY
KEY ELEMENTOF THE UNBROKEN
CHAIN OF COMPARISONS(TRACEABILITY)
DIRE
CT IN
FLU
ENCE
ON
UNC
ERTA
INTY
MEASUREMENTSTANDARDS
PLAY ANIMPORTANT
ROLE
DISTINCTFEATURES
IN CMPs
ALLOWS THECLASSIFICATION
OF CMPs
SUBSTANTIALELEMENT
OF METHODVALIDATION
TWO TYPES OFCALIBRATIONPROCEDURES
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
DEFINITION
AIM
MEASUREMENTSTANDARDS
ANALYTICALCALIBRATION
CHARACTERIZING THEINSTRUMENTAL RESPONSE
IN TERMS OF ANALYTEPROPERTIES
TO ESTABLISH AN UNEQUIVOCALRELATIONSHIP BETWEEN SIGNALSAND ANALYTE CHARACTERISTICS
FOR BOTH QUALITATIVE ANDQUANTITATIVE PURPOSES
CONTAIN THE ANALYTEEXCEPT IN FACTORING
(TITRIMETRY)
EQUIPMENTCALIBRATION
CHECKING THE CORRECTOPERATIONS OF AN
INSTRUMENT OR APPARATUS
EQUIPMENT
TO CORRECT THEINSTRUMENT RESPONSE
OF THE PARAMETRICREACTING OF AN
APPARATUS
DO NOT CONTAINTHE ANALYTE
P M P s
C M P s
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
CALIBRATION IN CMPs
MOLECULAR UV-VISIBLE ABSORPTION SPECTROSCOPY
EXAMPLE
INSTRUMENTALCALIBRATION
SPECTROPHOTOMETERIN GENERAL
QUANTI-
TATIVE
QUALI-TATIVE
SPECTROPHOTOMETERIN A GIVEN CMP
STANDARDS OF THE TARGET ANALYTE FORESTABLISHING AN ABSORBANCE/CONCEN-TRATION RELATION
ABSORBANCESTANDARDS
WAVELENGTHSTANDARDS
(e.g. potassium dichromatesolution)
(e.g. holmium filter)
e.g. Fe solution for constructing thecalibration curve. The CMP is basedon the formation of the soluble colouredchelate between iron (II) and phenanthroline
++
METHODOLOGICALCALIBRATION
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
TYPES OF CMPs (ACCORDING TO ANALYTICALCALIBRATION) FOR QUANTITATIVE PURPOSES
ABSOLUTEMETHODS
GRAVIMETRYCOULOMETRY
CANDIDATES TO BEPRIMARY METHODS
IDMSTITRIMETRY
CALCULABLE
ANALYTICAL STANDARDS
METHODSUSING
MEASUREMENTSTANDARDS
INTEREXTRAPOLATION
METHODS
COMPARABLEMETHODS
RELATIVE
CHEMICAL STANDARDS
BASIC STANDARDS
FLUORIMETRYCHROMATOGRAPHY
X-RAYFLUORESCENCESPECTROSCOPY
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY V
TRACEABLE TO WHAT?
LAST REFERENCEIN THE TRACEABILITY
CHAIN
IDEALORTHODOX
ALTERNATIVES
CENTREOF
EXCELLENCE(laboratory
of reference)
REAL
WELL-STATEDMEASURINGSTANDARD
(CRM, RM, ...)
BASICSTANDARD
(SI UNIT)
PRIMERYMETHOD
GROUP OFLABORATORIES
(proficiencytesting)
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M. Valcárcel Metrology in Chemistry
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
PRACTICAL APPROACHES TOMETROLOGY IN CHEMISTRY V
V A L I D A T I O N
THE TWO FACETSOF ANALYTICAL
QUALITY AREINVOLVED
TO ASSURE
ALTHOUGH METHOD VALIDATION IS THE MOST PROMINENT ACTION IN THISCONTEXT; THERE ARE OTHER APPLICATIONS SUCH AS "DATA VALIDATION","SOFTWARE VALIDATION", etc.
THERE IS A NEED TO ESTABLISH A HIERARCHY IN THIS CONTEXT.
METROLOGICALQUALITY
FITNESS FORPURPOSE
INSTRUMENTSVALIDATION
APPARATUSVALIDATION
VALIDATIONOF
EQUIPMENTS
VALIDATIONOF ANALYTICAL
TOOLS
VALIDATION OFMETHODOLOGIES
VALIDATIONOF
SAMPLING
DATAVALIDATION
VALIDATIONOF
COMPUTERS
VALIDATIONOF REAGENTS,
RMs, etc.
MECHANISMVALIDATION
HARDWAREVALIDATION
SOFTWAREVALIDATION
FIRSTLEVEL
SECONDLEVEL
THIRDLEVEL
FOURTHLEVEL
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B. Neidhart, W. Wegscheider (Eds.): Quality in Chemical Measurements © Springer-Verlag Berlin Heidelberg 2000
ORTHODOX
(ANALYTICAL)CHEMISTRY
BASIC PRINCIPLESOF METROLOGY
AS REGARDSTHE PRACTICALCONNOTATIONS
OF (TRADITIONAL)METROLOGY IN
PHYSICS
METROLOGYIN
CHEMISTRY
HETERODOX
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TRENDS INMETROLOGY IN CHEMISTRY
SPECIFIC NORMS, GUIDES, PROTOCOLS ANDDICTIONARIES ARE NEEDED
IN METROLOGY IN CHEMISTRY
INCREMENT OF THEAVAILABILITY OF LOOKING FOR
ALTERNATIVESTO ASSURE THEMETROLOGICAL
QUALITY OFANALYTICAL RESULTS
ESTABLISHMENTOF THE TRACEABILITY CHAIN
FOR THE MOST COMMONCMPs
DEVELOPMENTOF MORE RATIONAL
PROCEDURES TO ESTIMATEUNCERTAINTIES IN
CHEMICAL MEASUREMENTSCONSIDERATION
OF SAMPLINGAS A DECISIVE
ACTIVITYIN METROLOGYIN CHEMISTRY
CENTRES OFREFERENCES
IN SPECIFIC AREASOF CHEMICAL ANALYSIS
SHOULD BE ESTABLISHEDAND RECOGNIZED
METROLOGYOF THEBINARY
RESPONSE
PROMOTION OFMETHOD VALIDATION
INTERLABORATORYEXCERCISES
PROFICIENCYTESTING
REFERENCESUBSTANCES
MATRIX-TYPECERTIFIED
REFERENCEMATERIALS