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Tags: Blanking Manual revert |
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| PID (if applicable): doi:10.1007/s10910-020-01201-7
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| == Problem Statement ==
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| Crystallization of Paracetamol in Ethanol using Raman Spectroscopy
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| === Object of Research and Objective ===
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| Determination of Intermediate States and their Kinetics along the Crystallization of Paracetamol in Ethanol using Raman Spectroscopy.
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| === Procedure ===
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| <b>Data Acquisition:</b><br> Time-resolved Raman Spectroscopy to follow the crystallization of Paracetamol in accoustically-levitated Ethanol droplets. Surface, temperature (22.0 +/- 1.0 °C), and relative humidity (17.5 +/- 2.5 %) of the environment are controlled by Nitrogen stream. <br><br> <b>Data Extraction:</b><br> Extract the spectroscopic measurement matrix <math> \mathbf{M} \in \mathbb{R} _{+}^{n\times m} </math> ( <math>m</math> measurements of <math>n</math> non-negative intensities) from measurement file containing spectroscopic data and metadata. <br><br> <b>Data Analysis:</b><br> Factorize <math> \mathbf{M}</math> such that <math>\mathbf{M} = \mathbf{W} \cdot \mathbf{H}</math> (<math>\mathbf{W} \in \mathbb{R} _{+}^{n\times r},\mathbf{H} \in \mathbb{R} _{+}^{r\times m}</math> with <math>r</math> the rank of factorization or expected number of components) using a novel non-negative matrix factorization (NMF) approach. <br><br> <b>Data Interpretation:</b><br> <math>\mathbf{W_{rec}}</math> contains the spectra of the substances involved in the crystallization process, while <math>\mathbf{H_{rec}}</math> allows an inference on the kinetics. Interpretation of both matrices leads to the identification of intermediate states and the underlying kinetics.
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| === Involved Disciplines ===
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| Chemistry (wikidata:Q2329)<br/> Mathematics (wikidata:Q395)
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| === Data Streams ===
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| Chemistry <math>\Rightarrow</math> Mathematics (.txt File containing measurement matrix <math>\mathbf{M}</math>)<br/> Mathematics <math>\Rightarrow</math> Chemistry (.png Files containing component spectra <math>\mathbf{W}</math> and relative concentration profiles <math>\mathbf {H}</math>)
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| == Model ==
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| Non-negative Matrix Factorization
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| A matrix is factorized into a feature matrix and a weight matrix.
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| <math>\mathbf{M} = \mathbf{WH}</math>
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|
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| === Discretization ===
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| (if applicable)
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| * Time: Time-resolution of Raman Spectroscopy
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| * Space: No
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|
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| === Variables ===
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| {| class="wikitable"
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| ! Name
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| ! Unit
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| ! Symbol
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| ! dependent (measured) / independent (controlled)
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| |-
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| | Time
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| | <math>s</math>
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| | <math>t</math>
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| | Independent
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| |-
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| | Wavenumber
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| | <math>cm^{-1}</math>
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| | <math>\bar{\nu}</math>
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| | Independent
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| |-
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| | Intensity
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| | -
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| | <math>I</math>
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| | Dependent
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| |-
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| | Measurement Matrix
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| | -
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| | <math>\mathbf{M}</math>
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| | Dependent
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| |-
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| | Substance Matrix
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| | -
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| | <math>\mathbf{W}</math>
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| | Dependent
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| |-
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| | Kinetic Matrix
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| | -
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| | <math>\mathbf{H}</math>
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| | Dependent
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| |}
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| === Parameter ===
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| {| class="wikitable"
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| ! Name
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| ! Unit
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| ! Symbol
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| |-
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| | Temperature
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| | °C
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| | T
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| |-
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| | Relative Humidity
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| | %
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| | RH
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| |-
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| | rank of factorization
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| | -
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| | <math>r</math>
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| |-
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| | Number of Singular Values
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| | -
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| | <math>k</math>
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| |-
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| | Singular Value Tolerance
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| | -
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| | <math>tol</math>
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| |-
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| | Objective Function Parameter
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| | -
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| | <math>\alpha,\beta,\gamma,\delta,\mu</math>
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| |-
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| | Maximum Number of Iterations
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| | -
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| | MAXITER
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| |}
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| == Process Information ==
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| === Process Steps ===
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| {| class="wikitable"
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| !width="12%"| Name
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| !width="12%"| Description
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| !width="12%"| Input
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| !width="12%"| Output
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| !width="12%"| Method
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| !width="12%"| Parameter
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| !width="12%"| Environment
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| !width="12%"| Mathematical Area
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| |-
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| | Data Acquisition
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| | Measurement
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| | -
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| | Time-resolved Raman Spectra
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| | Time-resolved Raman Spectroscopy
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| | T, RH
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| | RXN1
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| | -
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| |-
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| | Data Extraction
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| | Extract Spectroscopic Data
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| | .icraman
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| | .txt
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| | -
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| | -
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| | IC Raman
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| | -
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| |-
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| | Data Analysis
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| | Determine Component Spectra & Concentration Profile
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| | .txt
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| | .png
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| | Non-negtaive Matrix Factorization
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| | <math>r,tol,k,MAXITER,\alpha,\beta,\gamma,\delta,\mu</math>
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| | Matlab
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| | Numerical Analysis, Mathematical Optimization, Linear Algebra
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| |-
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| | Data Interpretation
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| | Determine Intermediates and Kinetics
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| | .png
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| | -
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| | -
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| | -
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| | -
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| | -
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| |}
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| === Applied Methods ===
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|
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| {| class="wikitable"
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| !width="20%"| ID
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| !width="20%"| Name
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| !width="20%"| Process Step
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| !width="20%"| Parameter
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| !width="20%"| realised / implemented by
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| |-
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| | wikidata:Q420904
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| | Singular Value Decomposition
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| | Data Analysis - Pre-Processing
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| | <math>k</math>
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| | Matlab R2019a
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| |-
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| | wikidata:Q43219517
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| | Moore-Penrose inverse
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| | Data Analysis - Initializing
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| | <math>tol</math>
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| | Matlab R2019a
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| |-
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| | doi:10.1016/j.laa.2004.10.026
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| | Perron Cluster Cluster Analysis
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| | Data Analysis - Initializing
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| | <math>r</math>
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| | Matlab Script
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| |-
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| | wikidata:Q1253278
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| | Nelder-Mead method
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| | Data Analysis - Minimizing
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| | <math>\alpha,\beta,\gamma,\delta,\mu</math>
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| | Matlab R2019a
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| |}
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|
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| === Software used ===
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|
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| {| class="wikitable"
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| !width="11%"| ID
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| !width="11%"| Name
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| !width="11%"| Description
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| !width="11%"| Version
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| !width="11%"| Programming Language
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| !width="11%"| Dependencies
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| !width="11%"| versioned
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| !width="11%"| published
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| !width="11%"| documented
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| |-
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| | IC Raman
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| | Data Acquisition and Reaction Analysis
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| | 4.1
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| | C++ (wikidata:Q2407)<br/> Java (wikidata:Q251)
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| | Windows
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| | Yes
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| | Yes
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| | Yes
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| |-
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| | wikidata:Q169478
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| | Matlab
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| | Numerical computing environment for the programming language.
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| | R2019a
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| | C++ (wikidata:Q2407)<br/> C (wikidata:Q15777)<br/> Fortran (wikidata:Q83303)<br/> Java (wikidata:Q251)
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| | Windows, Mac, Linux
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| | Yes
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| | Yes
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| | Yes
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| |}
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|
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| === Experimental Devices/Instruments and Computer-Hardware ===
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| {| class="wikitable"
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| ! ID
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| ! Name
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| ! Description
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| ! Version
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| ! Part Nr
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| ! Serial Nr
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| ! Location
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| ! Software
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| |-
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| | Raman RXN1
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| | Raman Spectrometer
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| |-
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| | GenuineIntel
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| | Intel(R) Core(TM) i7-9700T CPU @ 2.00 GHz
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| |}
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| === Input Data ===
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|
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| {| class="wikitable"
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| !width="10%"| ID
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| !width="10%"| Name
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| !width="10%"| Size
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| !width="10%"| Data Structure
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| !width="10%"| Format Representation
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| !width="10%"| Format Exchange
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| !width="10%"| binary/text
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| !width="10%"| proprietary
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| !width="10%"| to publish
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| !width="10%"| to archive
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| |-
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| | Time-Resolved Raman Spectroscopy Data
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| | MB
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| | Matlab Array
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