Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data: Difference between revisions
No edit summary Tag: Manual revert |
No edit summary Tag: Manual revert |
||
Line 19: | Line 19: | ||
=== Data Streams === | === Data Streams === | ||
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 | 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>) | ||
== Model == | |||
Non-negative Matrix Factorization | |||
A matrix is factorized into a feature matrix and a weight matrix. | |||
<math>\mathbf{M} = \mathbf{WH}</math> | |||
=== Discretization === | |||
(if applicable) | |||
* Time: Time-resolution of Raman Spectroscopy | |||
* Space: No | |||
=== Variables === | |||
{| class="wikitable" | |||
! Name | |||
! Unit | |||
! Symbol | |||
! dependent (measured) / independent (controlled) | |||
|- | |||
| Time | |||
| <math>s</math> | |||
| <math>t</math> | |||
| Independent | |||
|- | |||
| Wavenumber | |||
| <math>cm^{-1}</math> | |||
| <math>\bar{\nu}</math> | |||
| Independent | |||
|- | |||
| Intensity | |||
| - | |||
| <math>I</math> | |||
| Dependent | |||
|- | |||
| Measurement Matrix | |||
| - | |||
| <math>\mathbf{M}</math> | |||
| Dependent | |||
|- | |||
| Substance Matrix | |||
| - | |||
| <math>\mathbf{W}</math> | |||
| Dependent | |||
|- | |||
| Kinetic Matrix | |||
| - | |||
| <math>\mathbf{H}</math> | |||
| Dependent | |||
|} | |||
=== Parameter === | |||
{| class="wikitable" | |||
! Name | |||
! Unit | |||
! Symbol | |||
|- | |||
| Temperature | |||
| °C | |||
| T | |||
|- | |||
| Relative Humidity | |||
| % | |||
| RH | |||
|- | |||
| rank of factorization | |||
| - | |||
| <math>r</math> | |||
|- | |||
| Number of Singular Values | |||
| - | |||
| <math>k</math> | |||
|- | |||
| Singular Value Tolerance | |||
| - | |||
| <math>tol</math> | |||
|- | |||
| Objective Function Parameter | |||
| - | |||
| <math>\alpha,\beta,\gamma,\delta,\mu</math> | |||
|- | |||
| Maximum Number of Iterations | |||
| - | |||
| MAXITER | |||
|} | |||
== Process Information == | |||
=== Process Steps === | |||
{| class="wikitable" | |||
!width="12%"| Name | |||
!width="12%"| Description | |||
!width="12%"| Input | |||
!width="12%"| Output | |||
!width="12%"| Method | |||
!width="12%"| Parameter | |||
!width="12%"| Environment | |||
!width="12%"| Mathematical Area | |||
|- | |||
| Data Acquisition | |||
| Measurement | |||
| - | |||
| Time-resolved Raman Spectra | |||
| Time-resolved Raman Spectroscopy | |||
| T, RH | |||
| RXN1 | |||
| - | |||
|- | |||
| Data Extraction | |||
| Extract Spectroscopic Data | |||
| .icraman | |||
| .txt | |||
| - | |||
| - | |||
| IC Raman | |||
| - | |||
|- | |||
| Data Analysis | |||
| Determine Component Spectra & Concentration Profile | |||
| .txt | |||
| .png | |||
| Non-negtaive Matrix Factorization | |||
| <math>r,tol,k,MAXITER,\alpha,\beta,\gamma,\delta,\mu</math> | |||
| Matlab | |||
| Numerical Analysis, Mathematical Optimization, Linear Algebra | |||
|- | |||
| Data Interpretation | |||
| Determine Intermediates and Kinetics | |||
| .png | |||
| - | |||
| - |
Revision as of 13:49, 20 April 2023
PID (if applicable): doi:10.1007/s10910-020-01201-7
Problem Statement
Crystallization of Paracetamol in Ethanol using Raman Spectroscopy
Object of Research and Objective
Determination of Intermediate States and their Kinetics along the Crystallization of Paracetamol in Ethanol using Raman Spectroscopy.
Procedure
Data Acquisition:
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.
Data Extraction:
Extract the spectroscopic measurement matrix ( measurements of non-negative intensities) from measurement file containing spectroscopic data and metadata.
Data Analysis:
Factorize such that ( with the rank of factorization or expected number of components) using a novel non-negative matrix factorization (NMF) approach.
Data Interpretation:
contains the spectra of the substances involved in the crystallization process, while allows an inference on the kinetics. Interpretation of both matrices leads to the identification of intermediate states and the underlying kinetics.
Involved Disciplines
Chemistry (wikidata:Q2329)
Mathematics (wikidata:Q395)
Data Streams
Chemistry Mathematics (.txt File containing measurement matrix )
Mathematics Chemistry (.png Files containing component spectra and relative concentration profiles )
Model
Non-negative Matrix Factorization
A matrix is factorized into a feature matrix and a weight matrix.
Discretization
(if applicable)
- Time: Time-resolution of Raman Spectroscopy
- Space: No