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Howard Mark (hlmark)
Senior Member
Username: hlmark

Post Number: 190
Registered: 9-2001
Posted on Tuesday, May 13, 2008 - 9:02 am:   

Hmmmm .... this is a tricky one - the e-mail message below is a commercial message, but it contains several references that are probably useful for this thread.

I compromised by deleting all the information not pertinent to this discussion. I hope Scott (and maybe some others) can find it useful

\o/
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Bernard North (bnorth)
New member
Username: bnorth

Post Number: 3
Registered: 5-2007
Posted on Friday, May 09, 2008 - 8:27 am:   

I did try a bit to use PLS for NIR.
I did have problems as the PLS package doesn't include a calculation of the Q2 measure (available in SIMCA).
Another useful feature would be allowing classificiation of a test sample based on the model from a training sample
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Christian Mora (cmora)
Advanced Member
Username: cmora

Post Number: 23
Registered: 2-2007
Posted on Friday, May 09, 2008 - 8:14 am:   

for example: pre-processing algorithms...
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Scott Parsons (aussiecologist)
New member
Username: aussiecologist

Post Number: 3
Registered: 4-2007
Posted on Friday, May 09, 2008 - 1:55 am:   

Thank you for your replies!
I will update here, in time, my experiences with R for NIR applications.
Christian, can you give examples of what applications you have had to write code for that are not included in the curtrently available packages?
:-)
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Christian Mora (cmora)
Advanced Member
Username: cmora

Post Number: 22
Registered: 2-2007
Posted on Tuesday, May 06, 2008 - 10:04 am:   

I guess the best way to start learning R is by going to ttp://www.r-project.org. There you'll find the R source, manual, books that have been published, etc. R can be linked to C, C++, Fortran, Matlab among others.
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venkatarman (venkynir)
Senior Member
Username: venkynir

Post Number: 65
Registered: 3-2004
Posted on Tuesday, May 06, 2008 - 12:21 am:   

Dear Christian Mora;
Thanks .But in the publication , I have not seen much about "R".
I have seen PLS ,Unscrambler and Infromatrix are refered frequently.
Seven Years in quite long period Is it.?
Have you implemeneted it in on-line measurment ?
Can we link with C++ as front end .
Please answer for the query.
Since you have good expeeince in "R" can you suggest the web address(right resource ) and good book to read and work .
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Christian Mora (cmora)
Advanced Member
Username: cmora

Post Number: 21
Registered: 2-2007
Posted on Monday, May 05, 2008 - 8:23 am:   

I use R everyday for all kind of analysis, especially for NIR calibration models. The main source for fitting PLS models is the package pls. There are other options such as the packages plsgenomics and chemometrics. PCA can be done by SVD although the chemometrics package and the pcaMethods package from a related project (Bioconductor) can perform other analysis like NIPALS, bayesian, etc.

Of course the main advantage of using R is the no cost associate to it and because it is open source you can download the packages and make any changes in the code as you like (you need to understand them first :-)). However, to take full advantage of R, I believe, you must have some intermediate to advance knowledge in R programming which can take some time (I'm still trying to learn how to master it after 7 years of using R).

In summary, you can get the same results, and sometimes more efficiently, by using R compared to other traditional chemometrics softwares but requires that you write you own code for several analysis not implemented in packages yet.

Regards
CM
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venkatarman (venkynir)
Senior Member
Username: venkynir

Post Number: 64
Registered: 3-2004
Posted on Monday, May 05, 2008 - 3:08 am:   

Dear Thomas;
It is beta version only.
Kindly refer
"ParLeS :software for chemometric analysis of spctroscopic data "
published "chemometrics &Intellegent Laborratory Systems 2007 page 7-12 Technical note by Raphel A.
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Dintis Thomas (dintis)
New member
Username: dintis

Post Number: 2
Registered: 11-2007
Posted on Monday, May 05, 2008 - 2:30 am:   

Here is the link to the page were Principal Component Regression (PCR) and Partial least squares (PLS) modeling are discussed for Scilab.
http://www.scilab.org/contrib/index_contrib.php?page=displayContribution&fileID=231
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Dintis Thomas (dintis)
New member
Username: dintis

Post Number: 1
Registered: 11-2007
Posted on Monday, May 05, 2008 - 2:18 am:   

Dear Venky Sir,
Here is another open source program which can be used for http://www.scilab.org/ the best part is the data can be taken to Labview, Matlab and it is open source license.
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Scott Parsons (aussiecologist)
New member
Username: aussiecologist

Post Number: 2
Registered: 4-2007
Posted on Monday, May 05, 2008 - 12:05 am:   

It is discussed with some short examples in the August 2006 R newsletter (Vol 6/3), which can be downloaded from:
http://cran.r-project.org/doc/Rnews/

The main "R" package is "pls", but I have also noted a genetics package ("genalg") that mentions NIR analysis as an extended application
:-)
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venkatarman (venkynir)
Senior Member
Username: venkynir

Post Number: 63
Registered: 3-2004
Posted on Sunday, May 04, 2008 - 11:23 pm:   

Dear Scott;
Can you give the web page and more about "R" for NIR analysis.
I have worked on PLS Tool box and Unscrambler.
I eager to know more about "R" .
I will try learn "R" in short time.
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Scott Parsons (aussiecologist)
New member
Username: aussiecologist

Post Number: 1
Registered: 4-2007
Posted on Friday, May 02, 2008 - 9:46 pm:   

Hello,

I am curious if anyone uses "R" for NIR spectral analysis?

As this software is free, it holds many benefits to students over expensive packages such as The Unscrambler, however there are obvious drawbacks due to the complexity of the "R" language.
Has anyone had success in using this software and the available relevant packages, such as the many pca and pls functions, and could provide some feedback of their success and the pros and cons they have found in R's use in any aspect of NIRS?

Any feedback is greatly appreciated!
:-)

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