Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data: Difference between revisions

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=Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data=
PID (if applicable): doi:10.1007/s10910-020-01201-7
PID (if applicable): doi:[https://dx.doi.org/10.1007/s10910-020-01201-7 10.1007/s10910-020-01201-7]
==Problem Statement==
Crystallization of Paracetamol in Ethanol
===Object of Research and Objective===
Determination of Intermediate States and their Kinetics along the Crystallization of Paracetamol in Ethanol using Raman Spectroscopy.
===Procedure===
<b>1. Data Acquisition</b>


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.
== Problem Statement ==


<b>2. Data Extraction</b>
Crystallization of Paracetamol in Ethanol using Raman Spectroscopy


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.
=== Object of Research and Objective ===


<b>3. Data Analysis</b>
Determination of Intermediate States and their Kinetics along the Crystallization of Paracetamol in Ethanol using Raman Spectroscopy.
 
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 <i>expected</i> number of components) using a novel non-negative matrix factorization (NMF) approach:
 
<b><u>Pre-proceesing</u></b>
 
Singular Value Decomposition (SVD) for primary factorization <math> \mathbf{M^{T}} =</math> '''U''' <math> \sum \mathbf{V^{T}} </math>.
 
Generate <math> \mathbf{U} </math> from '''U''' with <math> \mathbf{U}[:,0] = [ 1 , 1 , ... , 1 , 1 ]^T </math> and <math> \mathbf{U}[ : , 1 : ] = </math> '''U''' <math> [ : , : r - 1 ] </math>.
 
Ensure orthogonality among columns of <math> \mathbf{U} </math>.
 
<b><u>Initializing</u></b>
 
Apply PCCA+ to <math> \mathbf{U} </math> to obtain the transformation matrix <math> \mathbf{A} </math> to initialize <math> \mathbf{H} </math>, <math> \mathbf{W} </math>, and <math> \mathbf{P} </math>.
 
<math> \widetilde{\mathbf{H}} = (\mathbf{UA})^{T} </math>


<math> \widetilde{\mathbf{W }}= \mathbf{M}(\mathbf{A^{T}U^{T}})^{\#} </math> (<math>\#</math> the pseudoinverse of singular / non-square matrices)
=== Procedure ===


<math> \widetilde{\mathbf{P}} = \mathbf{A^{-1}}(\mathbf{U_{-}^{\#}U_{+}})\mathbf{A} </math> (<math> \mathbf{U_{+/-}} </math> defined as <math> \mathbf{U} </math> without the first / last row)
<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.


<b><u>Minimizing</u></b>
=== Involved Disciplines ===


Objective function <math> \Psi^2 </math> maintains positivity (1,2,4), column (3) and row stochastics (5), depending on <math> \mathbf{M} </math>, <math> \mathbf{U} </math>, and <math> \mathbf{A} </math>.
Chemistry (wikidata:Q2329)<br/> Mathematics (wikidata:Q395)


Minimization of <math> \Psi^2 </math> with respect to <math> \mathbf{A} </math> adjusts <math> \widetilde{\mathbf{W}} </math> and <math> \widetilde{\mathbf{H}} </math> numerically to the claimed structural properties.
=== Data Streams ===


<math> \Psi = \alpha ( \underset{i,j}{\min} \widetilde{W_{i,j}} ) + \beta ( \underset{i,j}{\min} \widetilde{H_{i,j}} ) + \gamma ( \underset{j}{\max} | \sum\limits_{i=1}^r \widetilde{H_{i,j}} - 1 | ) + \delta ( \underset{i,j}{\min} \widetilde{P_{i,j}} ) + \mu ( \underset{j}{\max} | \sum\limits_{j=1}^r \widetilde{P_{i,j}} - 1 | ) </math>
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>)


<b><u>Recovering</u></b>
== Model ==


Minimization returns <math> \mathbf{A_{opt}} </math>, which allows to recover <math> \mathbf{H_{rec}} </math>, <math> \mathbf{W_{rec}} </math>, and <math> \mathbf{P_{rec}} </math>.
Non-negative Matrix Factorization


<math> \mathbf{H_{rec}} = (\mathbf{UA_{opt}})^{T} </math>
A matrix is factorized into a feature matrix and a weight matrix.


<math> \mathbf{W_{rec}} = \mathbf{M}(\mathbf{A_{opt}^{T}{U}^{T}}) ^{\#} </math>
<math>\mathbf{M} = \mathbf{WH}</math>


<math> \mathbf{P_{rec}} = \mathbf{A_{opt}^{-1}}(\mathbf{U^{\#}_{-} U_{+}})\mathbf{A_{opt}} </math>
=== Discretization ===


<b>4. Data Interpretation</b>
(if applicable)


<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.
* Time: Time-resolution of Raman Spectroscopy
===Involved Disciplines===
* Space: No
NFDI4Chem (wikidata:Q96678459)


    <math> \Rightarrow </math> Raman Spectroscopy (wikidata:Q862228)
=== Variables ===


MaRDI (wikidata:Q108327788)
    <math> \Rightarrow </math> Numerical Analysis (wikidata:Q11216)
    <math> \Rightarrow </math> Mathematical Optimization (wikidata:Q141495)
    <math> \Rightarrow </math> Linear Algebra (wikidata:Q82571)
===Data Streams===
NFDI4Chem <math> \Rightarrow </math> MaRDI (.txt File containing measurement matrix <math> \mathbf{M} </math>)
MaRDI <math> \Rightarrow </math> NFDI4Chem (.png Files containing component spectra <math> \mathbf{W} </math> and relative concentration profiles <math> \mathbf{H} </math>)
==Model==
<math> \mathbf{M}=\mathbf{WH} </math>
A measurement matrix <math> \mathbf{M} </math> is factorized in a matrix <math> \mathbf{W} </math>, containing the spectra of the substances involved, and a matrix <math> \mathbf{H} </math>, which allows an inference on the kinetics.
===Discretization===
*Time: Time-resolution of Raman Spectroscopy
*Space: -
===Variables===
{| class="wikitable"
{| class="wikitable"
! Name
! Unit
! Symbol
! dependent (measured) / independent (controlled)
|-
|-
!Name !! Unit !! Symbol !! dependent (measured) / independent (controlled)
| Time
| <math>s</math>
| <math>t</math>
| Independent
|-
|-
|Time || s || t || independent
| Wavenumber
| <math>cm^{-1}</math>
| <math>\bar{\nu}</math>
| Independent
|-
|-
|Wavelength || cm^-1^ || <math> \lambda </math> || independent
| Intensity
| -
| <math>I</math>
| Dependent
|-
|-
|Intensity || - ||I ||dependent (measured)
| Measurement Matrix
| -
| <math>\mathbf{M}</math>
| Dependent
|-
|-
|Substance Matrix || - ||<math> \mathbf{W} </math> || dependent (calculated)
| Substance Matrix
| -
| <math>\mathbf{W}</math>
| Dependent
|-
|-
|Kinetic Matrix || - ||<math> \mathbf{H} </math> ||dependent (calculated)
| Kinetic Matrix
| -
| <math>\mathbf{H}</math>
| Dependent
|}
|}


===Parameter===
=== Parameter ===
 
{| class="wikitable"
{| class="wikitable"
!Name
! Name
!Unit
! Unit
!Symbol
! Symbol
|-
|-
|Temperature
| Temperature
|°C
| °C
|T
| T
|-
|-
|Relative Humidity
| Relative Humidity
| %
| %
|RH
| RH
|-
|-
|Rank of Factorization
| rank of factorization
| -
| -
|<math> r </math>
| <math>r</math>
|-
|-
|Number of Singular Values
| Number of Singular Values
| -
| -
|<math> k </math>
| <math>k</math>
|-
|-
|Singular Value Tolerance
| Singular Value Tolerance
| -
| -
|<math> tol </math>
| <math>tol</math>
|-
|-
|Objective Function Parameter
| Objective Function Parameter
| -
| -
|<math> \alpha, \beta, \gamma, \delta, \mu </math>
| <math>\alpha,\beta,\gamma,\delta,\mu</math>
|-
|-
|Maximum Number of Iterations
| Maximum Number of Iterations
| -
| -
|<math> MAXITER </math>
| MAXITER
|}
|}
==Process Informationen==
 
===Process Steps===
== Process Information ==
 
=== Process Steps ===
 
{| class="wikitable"
{| class="wikitable"
!Name
!width="12%"| Name
!Description
!width="12%"| Description
!Input
!width="12%"| Input
!Output
!width="12%"| Output
!Method
!width="12%"| Method
!Parameter
!width="12%"| Parameter
!Environment
!width="12%"| Environment
!Mathematical Area
!width="12%"| Mathematical Area
|-
|-
|Data Acquisition
| Data Acquisition
|Measurement
| Measurement
| -
| -
|.icraman
| Time-resolved Raman Spectra
|Time-resolved Raman Spectroscopy
| Time-resolved Raman Spectroscopy
|T, RH
| T, RH
|RXN1™
| RXN1
| -
| -
|-
|-
|Data Extraction
| Data Extraction
|Extract Spectroscopic Data
| Extract Spectroscopic Data
|.icraman
| .icraman
|.txt
| .txt
| -
| -
| -
| -
|iC Raman™
| IC Raman
| -
| -
|-
|-
|Data Analysis
| Data Analysis
|Determine Component Spectra &amp; Concentration Profiles
| Determine Component Spectra &amp; Concentration Profile
|.txt
| .txt
|.png
| .png
|NMF algorithm
| Non-negtaive Matrix Factorization
|<math> r, tol, k </math> <math> MAXITER </math> <math> \alpha, \beta, \gamma, \delta, \mu </math>
| <math>r,tol,k,MAXITER,\alpha,\beta,\gamma,\delta,\mu</math>
|Matlab
| Matlab
|Numerical Analysis, Linear Algebra, Mathematical Optimization
| Numerical Analysis, Mathematical Optimization, Linear Algebra
|-
|-
|Data Interpretation
| Data Interpretation
|Determine Intermediate States &amp; Kinetics
| Determine Intermediates and Kinetics
|.png
| .png
| -
| -
| -
| -
Line 178: Line 161:
| -
| -
|}
|}
===Applied Methods===
 
=== Applied Methods ===
 
{| class="wikitable"
{| class="wikitable"
!ID
!width="20%"| ID
!Name
!width="20%"| Name
!Process Step
!width="20%"| Process Step
!Parameter
!width="20%"| Parameter
!realised/implemented by
!width="20%"| realised / implemented by
|-
|doi:10.1007/s10910-020-01201-7
|NMF Algorithm
|Data Analysis
|<math> r, tol, k </math> <math> MAXITER </math> <math> \alpha, \beta, \gamma, \delta, \mu </math>
|[https://www.mdpi.com/2079-3197/6/1/20/s1 Matlab Script]
|-
|-
|wikidata:Q420904
| wikidata:Q420904
|SVD
| Singular Value Decomposition
|Data Analysis - Pre-Processing
| Data Analysis - Pre-Processing
|<math> k </math>
| <math>k</math>
|Matlab R2019a
| Matlab R2019a
|-
|-
|wikidata:Q43219517
| wikidata:Q43219517
|Pseudoinverse
| Moore-Penrose inverse
|Data Analysis - Initializing
| Data Analysis - Initializing
|<math> tol </math>
| <math>tol</math>
|Matlab R2019a
| Matlab R2019a
|-
|-
|doi:10.1016/j.laa.2004.10.026
| doi:10.1016/j.laa.2004.10.026
|PCCA+
| Perron Cluster Cluster Analysis
|Data Analysis - Initializing
| Data Analysis - Initializing
|<math> r </math>
| <math>r</math>
|[https://www.mdpi.com/2079-3197/6/1/20/s1 Matlab Script]
| Matlab Script
|-
|-
|wikidata:Q1253278
| wikidata:Q1253278
|Nelder-Mead Algorithm
| Nelder-Mead method
|Data Analysis - Minimizing
| Data Analysis - Minimizing
|<math> \alpha, \beta, \gamma, \delta, \mu, MAXITER </math>
| <math>\alpha,\beta,\gamma,\delta,\mu</math>
|Matlab R2019a
| Matlab R2019a
|-
|wikidata:Q43219517
|Pseudoinverse
|Data Analysis - Recovering
|<math> tol </math>
|Matlab R2019a
|}
|}
===Software used===
 
=== Software used ===
 
{| class="wikitable"
{| class="wikitable"
!ID
!width="11%"| ID
!Name
!width="11%"| Name
!Description
!width="11%"| Description
!Version
!width="11%"| Version
!Programming Language
!width="11%"| Programming Language
!Dependencies
!width="11%"| Dependencies
!versioned
!width="11%"| versioned
!published
!width="11%"| published
!documented
!width="11%"| documented
|-
|-
| -
|
|iC Raman
| IC Raman
|Data Acquisition &amp; Reaction Analysis
| Data Acquisition and Reaction Analysis
|4.1
| 4.1
| ?
| C++ (wikidata:Q2407)<br/> Java (wikidata:Q251)
|Windows
| Windows
|Yes
| Yes
|Yes
| Yes
|[https://www.mt.com/de/de/home/products/L1_AutochemProducts/AutoChem_software/iC_Raman.html#documents Yes]
| Yes
|-
|-
|sw:558
| wikidata:Q169478
|Matlab
| Matlab
|Programming and numeric Computing
| Numerical computing environment for the programming language.
|R2019a
| R2019a
|C,C++,Fortran,Java
| C++ (wikidata:Q2407)<br/> C (wikidata:Q15777)<br/> Fortran (wikidata:Q83303)<br/> Java (wikidata:Q251)
|Windows, Mac, Linux
| Windows, Mac, Linux
|Yes
| Yes
|Yes
| Yes
|[https://de.mathworks.com/help/matlab/ Yes]
| Yes
|}
|}
===Experimental Devices/Instruments and Computer-Hardware===
 
=== Experimental Devices/Instruments and Computer-Hardware ===
 
{| class="wikitable"
{| class="wikitable"
!ID
! ID
!Name
! Name
!Description
! Description
!Version
! Version
!Part Nr
! Part Nr
!Serial Nr
! Serial Nr
!Location
! Location
!Software
! Software
|-
|-
| -
|
|Raman RXN1
| Raman RXN1
|Spectrometer
| Raman Spectrometer
|
|
|
|
Line 274: Line 251:
|
|
|-
|-
| -
|
|GenunineIntel
| GenuineIntel
|Intel(R) Core(TM) i7-9700T CPU @ 2.00 GHz
| Intel(R) Core(TM) i7-9700T CPU @ 2.00 GHz
|
|
|
|
Line 283: Line 260:
|
|
|}
|}
===Input Data===
 
=== Input Data ===
 
{| class="wikitable"
{| class="wikitable"
!ID
!width="10%"| ID
!Name
!width="10%"| Name
!Size
!width="10%"| Size
!Data Structure
!width="10%"| Data Structure
!Format Representation
!width="10%"| Format Representation
!Format Exchange
!width="10%"| Format Exchange
!binary/text
!width="10%"| binary/text
!proprietary
!width="10%"| proprietary
!to publish
!width="10%"| to publish
!to archive
!width="10%"| to archive
|-
|-
| -
|Spectroscopic &amp; Meta Data
|small
| -
| -
|.icraman
|binary
|Yes
|Yes
|Yes
|-
| -
|Spectroscopic Data ( <math> \mathbf{M} </math>)
|small
|Matlab Array
|dense matrix (csv)
|.txt
|text
|No
|Yes
|Yes
|-
| -
|<math> r </math>
|small
|integer
|
|
|text
|No
|Yes
|Yes
|-
| -
|<math> \alpha, \beta, \gamma, \delta, \mu </math>
|small
|float
|
|
|
|text
| Time-Resolved Raman Spectroscopy Data
|No
| MB
|Yes
| Matlab Array
|Yes
| dense matrix
| .txt
| text
| No
| Yes
| Yes
|}
|}
===Output Data===
 
=== Output Data ===
 
{| class="wikitable"
{| class="wikitable"
!ID
!width="10%"| ID
!Name
!width="10%"| Name
!Size
!width="10%"| Size
!Data Structure
!width="10%"| Data Structure
!Format Representation
!width="10%"| Format Representation
!Format Exchange
!width="10%"| Format Exchange
!binary/text
!width="10%"| binary/text
!proprietary
!width="10%"| proprietary
!to publish
!width="10%"| to publish
!to archive
!width="10%"| to archive
|-
|-
| -
|
|Component Spectra (<math> \mathbf{W} </math>)
| Component Spectra
|small
| MB
|Matlab Array
| Matlab Array
|plot
| Plot
|.png
| .png
|binary
| binary
|No
| No
|Yes
| Yes
|Yes
| Yes
|-
|-
| -
|
|Concentration Profile (<math>\mathbf{H} </math>)
| Concentration Profile
|small
| MB
|Matlab Array
| Matlab Array
|plot
| Plot
|.png
| .png
|binary
| binary
|No
| No
|Yes
| Yes
|Yes
| Yes
|}
|}
==Reproducibility==
===Reproducibility of the Experiments on the original Devices/Instruments/Hardware===
===Reproducibility of the Experiments on other Devices/Instruments/Hardware===
===Transferability of the Experiments to===
a) similar model parameters


b) other models
 
=Legend=
== Reproducibility ==
 
=== Mathematical Reproducibility ===
Yes
 
=== Runtime Reproducibility ===
Yes
 
=== Reproducibility of Results ===
Yes
 
=== Reproducibility on original Hardware ===
Yes
 
=== Reproducibility on other Hardware ===
Yes
 
=== Transferability to ===
 
a) other objects
 
= Legend =
 
The following abbreviations are used in the document to indicate/resolve IDs:
The following abbreviations are used in the document to indicate/resolve IDs:


doi: https://dx.doi.org/
doi: DOI / https://dx.doi.org/
 
sw: swmath / https://swmath.org/software/
 
wikidata: Wikidata / https://www.wikidata.org/wiki/


sw: https://swmath.org/software/
mardi: MaRDI / https://portal.mardi4nfdi.de/wiki/


wikidata: https://www.wikidata.org/wiki/
[[Category:MaRDMO workflows]]

Latest revision as of 22:41, 16 March 2024

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 dense matrix .txt text No Yes Yes

Output Data

ID Name Size Data Structure Format Representation Format Exchange binary/text proprietary to publish to archive
Component Spectra MB Matlab Array Plot .png binary No Yes Yes
Concentration Profile MB Matlab Array Plot .png binary No Yes Yes


Reproducibility

Mathematical Reproducibility

Yes

Runtime Reproducibility

Yes

Reproducibility of Results

Yes

Reproducibility on original Hardware

Yes

Reproducibility on other Hardware

Yes

Transferability to

a) other objects

Legend

The following abbreviations are used in the document to indicate/resolve IDs:

doi: DOI / https://dx.doi.org/

sw: swmath / https://swmath.org/software/

wikidata: Wikidata / https://www.wikidata.org/wiki/

mardi: MaRDI / https://portal.mardi4nfdi.de/wiki/

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