JP2007093617A - Nir分光法によって物質を同定する方法 - Google Patents
Nir分光法によって物質を同定する方法 Download PDFInfo
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- JP2007093617A JP2007093617A JP2006325737A JP2006325737A JP2007093617A JP 2007093617 A JP2007093617 A JP 2007093617A JP 2006325737 A JP2006325737 A JP 2006325737A JP 2006325737 A JP2006325737 A JP 2006325737A JP 2007093617 A JP2007093617 A JP 2007093617A
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- 238000000034 method Methods 0.000 title claims abstract description 68
- 239000000463 material Substances 0.000 title abstract description 12
- 238000004611 spectroscopical analysis Methods 0.000 title 1
- 239000013598 vector Substances 0.000 claims abstract description 175
- 238000001228 spectrum Methods 0.000 claims abstract description 67
- 238000000862 absorption spectrum Methods 0.000 claims abstract description 15
- 238000012549 training Methods 0.000 claims description 27
- 238000000513 principal component analysis Methods 0.000 claims description 20
- 230000008569 process Effects 0.000 abstract description 37
- 239000011159 matrix material Substances 0.000 description 49
- 230000003595 spectral effect Effects 0.000 description 20
- 239000000126 substance Substances 0.000 description 11
- 238000005259 measurement Methods 0.000 description 9
- 238000002835 absorbance Methods 0.000 description 6
- 238000004458 analytical method Methods 0.000 description 5
- 238000010586 diagram Methods 0.000 description 4
- 238000002329 infrared spectrum Methods 0.000 description 4
- 238000000354 decomposition reaction Methods 0.000 description 3
- 238000004364 calculation method Methods 0.000 description 2
- 230000003247 decreasing effect Effects 0.000 description 2
- 230000014509 gene expression Effects 0.000 description 2
- 230000003287 optical effect Effects 0.000 description 2
- 238000012935 Averaging Methods 0.000 description 1
- 238000011481 absorbance measurement Methods 0.000 description 1
- 230000008901 benefit Effects 0.000 description 1
- 238000012937 correction Methods 0.000 description 1
- 230000001186 cumulative effect Effects 0.000 description 1
- 238000013144 data compression Methods 0.000 description 1
- 239000006185 dispersion Substances 0.000 description 1
- 238000000556 factor analysis Methods 0.000 description 1
- 230000006872 improvement Effects 0.000 description 1
- 239000012535 impurity Substances 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 230000004044 response Effects 0.000 description 1
- 238000000638 solvent extraction Methods 0.000 description 1
- 230000009466 transformation Effects 0.000 description 1
- 230000017105 transposition Effects 0.000 description 1
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- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
- G01N21/17—Systems in which incident light is modified in accordance with the properties of the material investigated
- G01N21/25—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands
- G01N21/31—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry
- G01N21/35—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light
- G01N21/359—Investigating relative effect of material at wavelengths characteristic of specific elements or molecules, e.g. atomic absorption spectrometry using infrared light using near infrared light
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F18/00—Pattern recognition
- G06F18/20—Analysing
- G06F18/21—Design or setup of recognition systems or techniques; Extraction of features in feature space; Blind source separation
- G06F18/213—Feature extraction, e.g. by transforming the feature space; Summarisation; Mappings, e.g. subspace methods
- G06F18/2135—Feature extraction, e.g. by transforming the feature space; Summarisation; Mappings, e.g. subspace methods based on approximation criteria, e.g. principal component analysis
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- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F18/00—Pattern recognition
- G06F18/20—Analysing
- G06F18/23—Clustering techniques
- G06F18/231—Hierarchical techniques, i.e. dividing or merging pattern sets so as to obtain a dendrogram
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- G06—COMPUTING; CALCULATING OR COUNTING
- G06V—IMAGE OR VIDEO RECOGNITION OR UNDERSTANDING
- G06V10/00—Arrangements for image or video recognition or understanding
- G06V10/70—Arrangements for image or video recognition or understanding using pattern recognition or machine learning
- G06V10/762—Arrangements for image or video recognition or understanding using pattern recognition or machine learning using clustering, e.g. of similar faces in social networks
- G06V10/7625—Hierarchical techniques, i.e. dividing or merging patterns to obtain a tree-like representation; Dendograms
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- G06—COMPUTING; CALCULATING OR COUNTING
- G06V—IMAGE OR VIDEO RECOGNITION OR UNDERSTANDING
- G06V10/00—Arrangements for image or video recognition or understanding
- G06V10/70—Arrangements for image or video recognition or understanding using pattern recognition or machine learning
- G06V10/77—Processing image or video features in feature spaces; using data integration or data reduction, e.g. principal component analysis [PCA] or independent component analysis [ICA] or self-organising maps [SOM]; Blind source separation
- G06V10/7715—Feature extraction, e.g. by transforming the feature space, e.g. multi-dimensional scaling [MDS]; Mappings, e.g. subspace methods
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
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Abstract
【解決手段】未知の製品を同定する方法において、同定すべき未知の製品の吸光度スペクトルを測定し、未知の製品のスコア・ベクトルをクラスタの主成分内部モデル空間に投影される未知の製品のスペクトルから決定する。未知の製品のスコア・ベクトルがエンベロープの1つに属しているかどうかを判定し、属している場合には、未知の製品のスコア・ベクトルがクラスタから分割されたサブクラスタのいずれかに属しているかどうかを判定する。未知の製品のスコア・ベクトルがさらに細かく分割されないクラスタ内にあるかどうかが判明するまで、このプロセスを繰り返す。このようにして、サーチを数種類の製品に絞る。
【選択図】図5
Description
13 振動格子
15 出口スリット光学部品
17 サンプル
19 赤外線光電検出器
20 増幅器
21 コンピュータ
22 アナログ・ディジタル変換器
23 位置合わせシステム
Claims (2)
- 既知の製品の吸光度スペクトルを測定し、
前記吸光度スペクトルに主成分分析を行って、モデル空間内の主成分に投影する既知の製品のスコア・ベクトルを決定し、
前記既知の製品のスコア・ベクトルをハイパースフィアで包囲し、
未知の製品の吸光度スペクトルを測定し、
前記未知の製品のスペクトルから、モデル空間内の主成分に投影する未知の製品のスコア・ベクトルを決定し、
前記未知の製品のスコア・ベクトルが前記ハイパースフィアのどれに属するかを決定する
ことを備えている製品を既知の製品のライブラリの1つと合致させる方法。 - 前記既知の製品の前記吸光度スペクトルが前記既知の製品の各々に対する複数のスペクトルのトレーニング・セットを含んでおり、前記方法が各トレーニング・セットの平均吸光度スペクトルを取得し、前記平均スペクトルおよび対応するトレーニング・セットから既知の製品の各々に対する標準偏差を決定することを含んでおり、ハイパースフィアの各々が前記標準偏差の選択した倍数に等しい半径を有している請求項1記載の方法。
Applications Claiming Priority (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
US08/645,104 US5822219A (en) | 1996-05-13 | 1996-05-13 | System for identifying materials by NIR spectrometry |
Related Parent Applications (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
JP12215497A Division JP3904284B2 (ja) | 1996-05-13 | 1997-05-13 | Nir分光法によって物質を同定する方法 |
Publications (2)
Publication Number | Publication Date |
---|---|
JP2007093617A true JP2007093617A (ja) | 2007-04-12 |
JP4477620B2 JP4477620B2 (ja) | 2010-06-09 |
Family
ID=24587650
Family Applications (2)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
JP12215497A Expired - Fee Related JP3904284B2 (ja) | 1996-05-13 | 1997-05-13 | Nir分光法によって物質を同定する方法 |
JP2006325737A Expired - Lifetime JP4477620B2 (ja) | 1996-05-13 | 2006-12-01 | Nir分光法によって物質を同定する方法 |
Family Applications Before (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
JP12215497A Expired - Fee Related JP3904284B2 (ja) | 1996-05-13 | 1997-05-13 | Nir分光法によって物質を同定する方法 |
Country Status (5)
Country | Link |
---|---|
US (1) | US5822219A (ja) |
EP (2) | EP0807809B1 (ja) |
JP (2) | JP3904284B2 (ja) |
CA (1) | CA2203308A1 (ja) |
DE (1) | DE69739245D1 (ja) |
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DE19810917A1 (de) * | 1998-03-13 | 1999-09-16 | Buehler Ag | Automatisches Kalibrationsverfahren |
US6207956B1 (en) * | 1998-09-04 | 2001-03-27 | The Toro Company | Method and apparatus for quantitative determination of turfgrass color |
US6587702B1 (en) * | 1999-01-22 | 2003-07-01 | Instrumentation Metrics, Inc | Classification and characterization of tissue through features related to adipose tissue |
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1996
- 1996-05-13 US US08/645,104 patent/US5822219A/en not_active Expired - Lifetime
-
1997
- 1997-04-22 CA CA002203308A patent/CA2203308A1/en not_active Abandoned
- 1997-05-07 DE DE69739245T patent/DE69739245D1/de not_active Expired - Lifetime
- 1997-05-07 EP EP97107518A patent/EP0807809B1/en not_active Expired - Lifetime
- 1997-05-07 EP EP08021869A patent/EP2040058A3/en not_active Withdrawn
- 1997-05-13 JP JP12215497A patent/JP3904284B2/ja not_active Expired - Fee Related
-
2006
- 2006-12-01 JP JP2006325737A patent/JP4477620B2/ja not_active Expired - Lifetime
Also Published As
Publication number | Publication date |
---|---|
JPH1048128A (ja) | 1998-02-20 |
EP0807809A2 (en) | 1997-11-19 |
EP2040058A2 (en) | 2009-03-25 |
DE69739245D1 (de) | 2009-03-26 |
JP3904284B2 (ja) | 2007-04-11 |
CA2203308A1 (en) | 1997-11-13 |
EP0807809B1 (en) | 2009-02-11 |
EP0807809A3 (en) | 1998-07-01 |
US5822219A (en) | 1998-10-13 |
JP4477620B2 (ja) | 2010-06-09 |
EP2040058A3 (en) | 2009-04-15 |
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