selwa ts
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Algeria,
2021-10-31 10:19
(37 d 09:46 ago)

Posting: # 22664
Views: 474
 

 Software R in bioanalysis [Software]

Hello every one, I would like to know if there is a software or a support of calculation other than that of the equipment (Empower / Mass Lynx) for the processing of the data of the bioanalytical validation.

What do you think about utility of R software in bioanalytical validation?

thanks in advance
Helmut
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Vienna, Austria,
2021-11-07 11:30
(30 d 08:35 ago)

@ selwa ts
Posting: # 22666
Views: 307
 

 Software R in bioanalysis

Hi Selwa,

» […] if there is a software or a support of calculation other than that of the equipment (Empower / Mass Lynx) for the processing of the data of the bioanalytical validation.

(Almost) everything is possible in [image]. :-D

Check out the CRAN Task View: Chemometrics and Computational Physics.
Useful for calibration and inverse regression (Y→X) the package chemCal (see it’s vignette for background and references there).

» What do you think about utility of R software in bioanalytical validation?

Open source is always nice because you can inspect the code and unveil what’s going on behind the curtain. Practically never possible in commercial software.

Related articles in the [image] News and the Journal of Statistical Software.

Dif-tor heh smusma 🖖
Helmut Schütz
[image]

The quality of responses received is directly proportional to the quality of the question asked. 🚮
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ElMaestro
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Denmark,
2021-11-07 16:09
(30 d 03:55 ago)

@ selwa ts
Posting: # 22667
Views: 301
 

 Software R in bioanalysis

Hi Selva,

» Hello every one, I would like to know if there is a software or a support of calculation other than that of the equipment (Empower / Mass Lynx) for the processing of the data of the bioanalytical validation.

The chrom. station will spit out files or data in a format which may or may not be openly defined.
Most software have LIMS support so if you have Watson LIMS or the like then you can directly have it interfacing with the station.
All modern software allows you to copy the result table into an external spreadsheet and this is, for many practical purposes all you need as long as you have confidence in "the rest", like peak finding and integration etc.

If you have the result table in a spreadsheet then it is not difficult to use the spreadsheet itself or R to recalculate everything: Standard curve with your choice of regression weights, backcalculation of concentrations, accuracies and QC pass rate, re-examine the calibrator exclusions and verify if they are correct, etc.

Much, much more tricky is if you want to interface directly with the chrom. station without using the LIMS solution and without using an intermediary step involving copy/paste into external software. In that case you need to check if the software that you use (like MassLynx) offers an API of sorts then you can ask a nerdy type to write create an interface between whatever software you are using and the chrom. station. API's will often come as specialised DLL files that you can reference. The learning curve is steep if you have not done such a thing it before.

Pass or fail!
ElMaestro
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