NIRS – Getting started · History 1800 The First NIR Spectrum recorded (Herschel) 1950-1960...
Transcript of NIRS – Getting started · History 1800 The First NIR Spectrum recorded (Herschel) 1950-1960...
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NIRS – Getting started
US Dairy Forage Research Center2004 Consortium Annual Meeting
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Terminology
NIR = Near Infrared
or
NIR = Near Infrared Reflectance
NIT = Near Infrared Transmittance
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History1800 The First NIR Spectrum recorded (Herschel)1950-1960 Potential of NIR quantitative analysis was recognized (Kaye) 1960s Research program at USDA (Norris) for NIR analysis of
agricultural commodities1971 First Generation of NIR Instruments - Reflectance 1975 Second Generation of NIR Instruments - More Stable
Electronics and improved Optics1977-1978 Third Generation of NIR Instruments - Microprocessors, Small
Computers1982-1983 Fourth Generation of NIR Instruments – Scanning
Monochromators1980s Principal components calibration techniques introduced 1987 Fifth Generation of NIR Instruments - Transmittance1990s Nonlinear calibration methods (Local, ANN)
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NIR MIR FIR
Gamma X-rays UV Visibile Infrared Microwave Radio
Near Infrared (NIR) Overtones, Combination 700-2500
Middle Infrared (MIR) Fundamental vibration 2500-5x104
Far Infrared (FIR) Rotation 5x104-106
NIT NIR
700 1100 2500
Region Characteristic wavelenght
Range (nm)
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Trnsmission/Reflectance
Trasmission (NIT) Reflectance (NIR)
ITEC169A ITEC168A
Source of light
Detector
Source of light
Detector
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Absorption units
RAUUnitsAbsorbance 1log)(_ =
201.0
==
AUR
0IaI .1
bI .1
RAbsorptionIII ba
−=
+=
1
)Reflect_(R0
11
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NIR absorption
- CH
- OH
- NH
- CH
- OH
- NH
Absorbance is mainly due to Hydrogen bonds
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Light - Matter interaction
Absorption
Reflection
Trasmission
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Light - Matter interaction
Wavelength
Trasmission Absorption
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Undried Unground
Dried Ground
Dried Unground
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Foss NIRSystem 5000-6500
Lab instrument
The most used instrument in agriculture
There are severalForage and /or FeedNetwork based on thisinstrument
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Foss NIRSystem 5000-6500Grating
light
Mirror
Detectors Sample
•Moving parts•Pre-dispersive•PbS detectors•Slow scanning (1 sec)•Highly accurate•400-1098; 1100-2498nm•Every 2nm
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Zeiss - Corona NIR 45• NO moving parts• Post-dispersive• InGaAs detector• 128 diodes• Fast scanning (10 ms)• Very accurate• 900-1700nm• Every 6nm
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•Diagnostics procedures:They are required to make sure all of the parts are working properly•Weekly diagnostics•Daily check cell
•Standardization procedures•Sealed cups with different products•Repeated periodically (once a year)
Foss NIRSystem 5000-6500
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Zeiss - Corona NIR 45
•Diagnostics procedures:There are no diagnostics. No movingparts reduce variation in performances•Daily check cell? We think it would benecessary to ensure the instrument isworking properly
•Standardization procedures•There are no procedures•Solved by calibration
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Spectra
Reference data
Calibration Model (equation)
WhatWhat isis a a CalibrationCalibration??
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Spectrum of anunknown sample Calibration
Prediction
Use of a CalibrationUse of a Calibration
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Sample
SPECTRUM
0.04 0.09 0.14 0.16 0.26 0.54 0.55 .059
DRY MATTER AS IS GH TPROTEIN 51.42 46.28 1.25 2.13 FAT 1.96 1.76 1.25 2.13 FIBER 5.4 4.86 1.25 2.13 DM 100.00 90.00 1.25 2.13 MOISTURE 0.0 10.00
Routine Analysis
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Y1 Y2 Y3…12.8 97.4 43.211.5 96.2 45.6
10.7 94.3 48.0
10.5 96.7 45.2
9.7 98.3 47.9
8.4 96.5 44.1
7.5 95.0 46.77.2 93.2 41.4
Regression
Y=b0+b1x1+b2x2+…+bnxn
Simple, multiple, multivariate, neural network
What is Calibration?
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Simple and multiple Calibration
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Simple and multiple Calibration
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Population structure
Chemical variation
Climatic areas
Cultivars/hybrids
Years of production
Harvesting methods
Botanical composition
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• Our goal is to build an homogenueousdistribution of samples which covers the variability of the product
•In commercial labs it is difficult to know the origin and history of samples analyzed.
• PCA and scores are the tools to use building a population based on NIR spectra.
Population structure: How to built it
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Principal components and population structure
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Global H number = distance from the population average (center) (maximum value=3.0)
Neighborhood H number = distance from the closest sample (value=0.6)
Population structure:How to built it
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NH outlier
GH >3.0 NH >0.6
GH outlier
Determination of outliers samples
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Building a Calibration
NH and GH **Unrealiable predictions
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Wha’s next in NIRS
New hardware
New calibration procedures
New standardization procedures
Undried, unground feeds and forages
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Undried unground analysis