Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data: Difference between revisions
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=== Applied Methods === | |||
{| class="wikitable" | |||
!width="20%"| ID | |||
!width="20%"| Name | |||
!width="20%"| Process Step | |||
!width="20%"| Parameter | |||
!width="20%"| realised / implemented by | |||
|- | |||
| wikidata:Q420904 | |||
| Singular Value Decomposition | |||
| Data Analysis - Pre-Processing | |||
| <math>k</math> | |||
| Matlab R2019a | |||
|- | |||
| wikidata:Q43219517 | |||
| Moore-Penrose inverse | |||
| Data Analysis - Initializing | |||
| <math>tol</math> | |||
| Matlab R2019a | |||
|- | |||
| doi:10.1016/j.laa.2004.10.026 | |||
| Perron Cluster Cluster Analysis | |||
| Data Analysis - Initializing | |||
| <math>r</math> | |||
| Matlab Script | |||
|- | |||
| wikidata:Q1253278 | |||
| Nelder-Mead method | |||
| Data Analysis - Minimizing | |||
| <math>\alpha,\beta,\gamma,\delta,\mu</math> | |||
| Matlab R2019a | |||
|} | |||
=== Software used === | |||
{| class="wikitable" | |||
!width="11%"| ID | |||
!width="11%"| Name | |||
!width="11%"| Description | |||
!width="11%"| Version | |||
!width="11%"| Programming Language | |||
!width="11%"| Dependencies | |||
!width="11%"| versioned | |||
!width="11%"| published | |||
!width="11%"| documented | |||
|- | |||
| | |||
| IC Raman | |||
| Data Acquisition and Reaction Analysis | |||
| 4.1 | |||
| C++ (wikidata:Q2407)<br/> Java (wikidata:Q251) | |||
| Windows | |||
| Yes | |||
| Yes | |||
| Yes | |||
|- | |||
| wikidata:Q169478 | |||
| Matlab | |||
| Numerical computing environment for the programming language. | |||
| R2019a | |||
| C++ (wikidata:Q2407)<br/> C (wikidata:Q15777)<br/> Fortran (wikidata:Q83303)<br/> Java (wikidata:Q251) | |||
| Windows, Mac, Linux | |||
| Yes | |||
| Yes | |||
| Yes | |||
|} | |||
=== Experimental Devices/Instruments and Computer-Hardware === | |||
{| class="wikitable" | |||
! ID | |||
! Name | |||
! Description | |||
! Version | |||
! Part Nr | |||
! Serial Nr | |||
! Location | |||
! Software | |||
|- | |||
| | |||
| Raman RXN1 | |||
| Raman Spectrometer | |||
| | |||
| | |||
| | |||
| | |||
| | |||
|- | |||
| | |||
| GenuineIntel | |||
| Intel(R) Core(TM) i7-9700T CPU @ 2.00 GHz | |||
| | |||
| | |||
| | |||
| | |||
| | |||
|} | |||
=== Input Data === | |||
{| class="wikitable" | |||
!width="10%"| ID | |||
!width="10%"| Name | |||
!width="10%"| Size | |||
!width="10%"| Data Structure | |||
!width="10%"| Format Representation | |||
!width="10%"| Format Exchange | |||
!width="10%"| binary/text | |||
!width="10%"| proprietary | |||
!width="10%"| to publish | |||
!width="10%"| to archive | |||
|- | |||
| | |||
| Time-Resolved Raman Spectroscopy Data | |||
| MB | |||
| Matlab Array |
Revision as of 13:45, 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
Variables
Parameter
Process Information
Process Steps
Applied Methods
Software used
ID | Name | Description | Version | Programming Language | Dependencies | versioned | published | documented |
---|---|---|---|---|---|---|---|---|
IC Raman | Data Acquisition and Reaction Analysis | 4.1 | C++ (wikidata:Q2407) Java (wikidata:Q251) |
Windows | Yes | Yes | Yes | |
wikidata:Q169478 | Matlab | Numerical computing environment for the programming language. | R2019a | C++ (wikidata:Q2407) C (wikidata:Q15777) Fortran (wikidata:Q83303) Java (wikidata:Q251) |
Windows, Mac, Linux | Yes | Yes | Yes |
Experimental Devices/Instruments and Computer-Hardware
ID | Name | Description | Version | Part Nr | Serial Nr | Location | Software |
---|---|---|---|---|---|---|---|
Raman RXN1 | Raman Spectrometer | ||||||
GenuineIntel | Intel(R) Core(TM) i7-9700T CPU @ 2.00 GHz |
Input Data
ID | Name | Size | Data Structure | Format Representation | Format Exchange | binary/text | proprietary | to publish | to archive |
---|---|---|---|---|---|---|---|---|---|
Time-Resolved Raman Spectroscopy Data | MB | Matlab Array |