Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data

From MaRDI portal

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

Name Unit Symbol dependent (measured) / independent (controlled)
Time Independent
Wavenumber Independent
Intensity - Dependent
Measurement Matrix - Dependent
Substance Matrix - Dependent
Kinetic Matrix - Dependent

Parameter

Name Unit Symbol
Temperature °C T
Relative Humidity % RH
rank of factorization -
Number of Singular Values -
Singular Value Tolerance -
Objective Function Parameter -
Maximum Number of Iterations - MAXITER

Process Information

Process Steps

Name Description Input Output Method Parameter Environment 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 Matlab Numerical Analysis, Mathematical Optimization, Linear Algebra
Data Interpretation Determine Intermediates and Kinetics .png - - - - -

Applied Methods

ID Name Process Step Parameter realised / implemented by
wikidata:Q420904 Singular Value Decomposition Data Analysis - Pre-Processing Matlab R2019a
wikidata:Q43219517 Moore-Penrose inverse Data Analysis - Initializing Matlab R2019a
doi:10.1016/j.laa.2004.10.026 Perron Cluster Cluster Analysis Data Analysis - Initializing Matlab Script
wikidata:Q1253278 Nelder-Mead method Data Analysis - Minimizing Matlab R2019a

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