BR112022006800A2 - Método para predizer um valor de propriedade de interesse de um material - Google Patents
Método para predizer um valor de propriedade de interesse de um materialInfo
- Publication number
- BR112022006800A2 BR112022006800A2 BR112022006800A BR112022006800A BR112022006800A2 BR 112022006800 A2 BR112022006800 A2 BR 112022006800A2 BR 112022006800 A BR112022006800 A BR 112022006800A BR 112022006800 A BR112022006800 A BR 112022006800A BR 112022006800 A2 BR112022006800 A2 BR 112022006800A2
- Authority
- BR
- Brazil
- Prior art keywords
- interest
- outliers
- threshold value
- property value
- predicting
- Prior art date
Links
- 238000000034 method Methods 0.000 title abstract 4
- 238000004566 IR spectroscopy Methods 0.000 abstract 1
- 238000000354 decomposition reaction Methods 0.000 abstract 1
- 238000000513 principal component analysis Methods 0.000 abstract 1
Classifications
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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
- G01N21/27—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands using photo-electric detection ; circuits for computing concentration
- G01N21/274—Calibration, base line adjustment, drift correction
-
- 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
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
-
- 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
- G01N21/27—Colour; Spectral properties, i.e. comparison of effect of material on the light at two or more different wavelengths or wavelength bands using photo-electric detection ; circuits for computing concentration
-
- 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
-
- G—PHYSICS
- G06—COMPUTING; CALCULATING OR COUNTING
- G06F—ELECTRIC DIGITAL DATA PROCESSING
- G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
- G06F17/10—Complex mathematical operations
- G06F17/16—Matrix or vector computation, e.g. matrix-matrix or matrix-vector multiplication, matrix factorization
-
- 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
- G06F18/214—Generating training patterns; Bootstrap methods, e.g. bagging or boosting
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01J—MEASUREMENT OF INTENSITY, VELOCITY, SPECTRAL CONTENT, POLARISATION, PHASE OR PULSE CHARACTERISTICS OF INFRARED, VISIBLE OR ULTRAVIOLET LIGHT; COLORIMETRY; RADIATION PYROMETRY
- G01J3/00—Spectrometry; Spectrophotometry; Monochromators; Measuring colours
- G01J3/28—Investigating the spectrum
- G01J2003/2866—Markers; Calibrating of scan
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N2201/00—Features of devices classified in G01N21/00
- G01N2201/12—Circuits of general importance; Signal processing
- G01N2201/129—Using chemometrical methods
-
- 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
-
- 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
- G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
Landscapes
- Physics & Mathematics (AREA)
- Engineering & Computer Science (AREA)
- Theoretical Computer Science (AREA)
- General Physics & Mathematics (AREA)
- Life Sciences & Earth Sciences (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Computing Systems (AREA)
- Chemical & Material Sciences (AREA)
- Data Mining & Analysis (AREA)
- Mathematical Physics (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Immunology (AREA)
- Biochemistry (AREA)
- General Health & Medical Sciences (AREA)
- Analytical Chemistry (AREA)
- Health & Medical Sciences (AREA)
- Pathology (AREA)
- Pure & Applied Mathematics (AREA)
- Mathematical Analysis (AREA)
- Mathematical Optimization (AREA)
- Computational Mathematics (AREA)
- General Engineering & Computer Science (AREA)
- Crystallography & Structural Chemistry (AREA)
- Software Systems (AREA)
- Databases & Information Systems (AREA)
- Algebra (AREA)
- Artificial Intelligence (AREA)
- Computer Vision & Pattern Recognition (AREA)
- Evolutionary Biology (AREA)
- Evolutionary Computation (AREA)
- Investigating Or Analysing Materials By Optical Means (AREA)
Abstract
MÉTODO PARA PREDIZER UM VALOR DE PROPRIEDADE DE INTERESSE DE UM MATERIAL. A presente invenção diz respeito a um método implementado por computador para predizer um valor de propriedade de interesse em uma amostra investigada por espectroscopia de infravermelho. O método visa gerar uma função de calibração. Para essa finalidade, um conjunto de amostras de calibração é selecionado, pelo que valores atípicos são identificados e removidos do conjunto de amostras de calibração. Valores atípicos são determinados usando análise de componentes principais e decomposição de valor singular. O valor limite separando valores atípicos das amostras remanescentes é calculado com base em fórmulas predeterminadas. O valor limite também pode ser aumentado de forma gradual a fim de definir dinamicamente o valor limite, o que é preferível para dispositivos espectroscópicos não operados em condições de laboratório. si=_i¦((x_m-B_(o,m)))/s_m (I) D_i=N_c×v(2&((si^2×N_c))/((N_c-1)) (II).
Applications Claiming Priority (2)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
EP19203750.5A EP3809118B1 (en) | 2019-10-17 | 2019-10-17 | Method of prediction a property value of a material using principal component analysis |
PCT/EP2020/077769 WO2021073908A1 (en) | 2019-10-17 | 2020-10-05 | Method for predicting a property value of interest of a material |
Publications (1)
Publication Number | Publication Date |
---|---|
BR112022006800A2 true BR112022006800A2 (pt) | 2022-06-28 |
Family
ID=68281275
Family Applications (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
BR112022006800A BR112022006800A2 (pt) | 2019-10-17 | 2020-10-05 | Método para predizer um valor de propriedade de interesse de um material |
Country Status (9)
Country | Link |
---|---|
US (1) | US20230194415A1 (pt) |
EP (1) | EP3809118B1 (pt) |
CN (1) | CN114599957A (pt) |
AR (1) | AR120162A1 (pt) |
BR (1) | BR112022006800A2 (pt) |
DK (1) | DK3809118T3 (pt) |
ES (1) | ES2955072T3 (pt) |
MX (1) | MX2022004392A (pt) |
WO (1) | WO2021073908A1 (pt) |
Families Citing this family (3)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US20220101276A1 (en) * | 2020-09-30 | 2022-03-31 | X Development Llc | Techniques for predicting the spectra of materials using molecular metadata |
CN114993982A (zh) * | 2022-06-02 | 2022-09-02 | 震坤行工业超市(上海)有限公司 | 油液性能参数的计算方法及在线监测润滑油的装置 |
CN115494013B (zh) * | 2022-11-17 | 2023-03-24 | 河北先河环保科技股份有限公司 | 水质异常的检测方法、设备及存储介质 |
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US5121337A (en) * | 1990-10-15 | 1992-06-09 | Exxon Research And Engineering Company | Method for correcting spectral data for data due to the spectral measurement process itself and estimating unknown property and/or composition data of a sample using such method |
MY107650A (en) * | 1990-10-12 | 1996-05-30 | Exxon Res & Engineering Company | Method of estimating property and / or composition data of a test sample |
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JP2002508845A (ja) * | 1997-06-27 | 2002-03-19 | パシフィック ノースウェスト リサーチ インスティテュート | 転移性腫瘍および非転移性腫瘍を識別する方法 |
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-
2019
- 2019-10-17 ES ES19203750T patent/ES2955072T3/es active Active
- 2019-10-17 DK DK19203750.5T patent/DK3809118T3/da active
- 2019-10-17 EP EP19203750.5A patent/EP3809118B1/en active Active
-
2020
- 2020-10-05 AR ARP200102762A patent/AR120162A1/es unknown
- 2020-10-05 WO PCT/EP2020/077769 patent/WO2021073908A1/en active Application Filing
- 2020-10-05 US US17/768,431 patent/US20230194415A1/en active Pending
- 2020-10-05 CN CN202080072592.1A patent/CN114599957A/zh active Pending
- 2020-10-05 MX MX2022004392A patent/MX2022004392A/es unknown
- 2020-10-05 BR BR112022006800A patent/BR112022006800A2/pt unknown
Also Published As
Publication number | Publication date |
---|---|
MX2022004392A (es) | 2022-05-06 |
AR120162A1 (es) | 2022-02-02 |
EP3809118A1 (en) | 2021-04-21 |
DK3809118T3 (da) | 2023-09-18 |
EP3809118B1 (en) | 2023-06-21 |
US20230194415A1 (en) | 2023-06-22 |
ES2955072T3 (es) | 2023-11-28 |
WO2021073908A1 (en) | 2021-04-22 |
CN114599957A (zh) | 2022-06-07 |
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