Adatbázisok,programok

Adatbázisok,programok2024-02-27T19:21:32+02:00

Tudományos szerverek



Kvantumkémiai program

Mayer István személyes szakmai oldala, amely szabadon letölthető kvantumkémiai programjait, haladó tankönyvének ismertetését és publikációs jegyzékét tartalmazza.

http://occam.ttk.hu

MassKinetics

Tömegspektrumok számítására alkalmas Windows alapú program, amely használható mind tudományos kérdések megoldására mind pedig a tömegspektrometria és a reakciókinetika tanítására.

http://proteomics.ttk.hu/masskinetics/

GlycoMiner

Számítógépes program a fehérjék N-glikozilációjának meghatározására a fehérje likopeptidjeinek LC-MS/MS mérése alapján.

http://proteomics.ttk.hu/glycominer/


Röntgen-fotoelektron spektroszkópia

Az XPS MultiQuant röntgen-fotoelektron spektrumok hagyományos és speciális kvantitatív értékeléséhez készített program, amely sokoldalú gyakorlati eszközül szolgál a felületanalitikus számára. A program az integrált intenzitásokat felhasználó “hagyományos” számítási módszereket alkalmazza.

XMQhome


Computer code for method and model comparison (ranking and grouping, as well).

VBA program’s homepage

Sum of (abolute) ranking differences (SRD) and its validation:

Compare Ranks with Random Numbers (CRRN ) without ties.

Authors: Dr. Klára Kollár-Hunek and Dr. Károly Héberger

email: kollarne[at]mail.bme.hu and heberger.karoly[at]ttk.mta.hu

Downloadable program, samples for input and output files:

CRRN_DNA_V8.xls program file

Basic input file sample: Basic_DataSample.xls

Output of basic input file: Basic_DataSample_DNA_V6_CRRN.xls

Special input file sample: DataSample_Freq2.xls

Output of special input file: DataSample_Freq2_DNA_V6_CRRN.xls

For MATLAB code to perform sum of ranking differences (SRD)visit:

http://www.isu.edu/chem/people/faculty/kalijohn/

(see at the end of the page: 2013_12_16_SRD.zip)


SRD with ties without solver (needs xlsx input files)     NEW!

1. Input InpSampleCV_rPd7AB_SRDrepV6T4_CrV8D.zip

2.  SRD-with-ties program SRDrepV6T4_CrossVal_V8D.xlsm

3. User guide (Manual) UserGuide_CrossVal_V8D.pdf


SRD with ties: SRDrep_V5_E10sent3_Corr.xlsm program file

1.input sample (xls file with several sheets)  ;   Output of the 1.input file
2.input sample (xlsx file with one sheet)  ;   Output of the 2.input file

Warning: The SRD-with-ties program is for Excel-2010, and needs Solver among the VBA Tools (References)

Here you see, how you can check after opening the downloaded SRDrep_V5_E10.xlsm program
whether you have the Solver among the VBA Tools (References):

For MATLAB code to perform sum of ranking differences (SRD)visit:

http://www.isu.edu/chem/people/faculty/kalijohn/

(see at the end of the page: 2013_12_16_SRD.zip)



Generalization of the Pair-correlation Method (GPCM) – a VBA code for variable (feature) selection,
PCM works in MS Excel 97-2003 version: PCM.xla
Input file: PCM_McReynolds.xls
Output file (example for Williams t-test): PCM_McReynoldsResults.xls
Program usage,  options and explanations can be found in the references (below).

The program is downloadable freely, provided proper references are cited as shown below:

PCM distinction between two variables X1 and X2 (using one dependent variable (supervisor) Y) :
Róbert Rajkó, and Károly Héberger, Conditional Fisher’s exact test as a selection criterion for pair-correlation method. Type I and Type II errors
Chemometrics and Intelligent Laboratory Systems, 57 (2001) 1-14.

Generalization of PCM (GPCM) for more independent  (X) variables:
Károly Héberger and Róbert Rajkó: Generalization of Pair-Correlation Method (PCM) for Nonparametric Variable Selection
Journal of Chemometrics, 16 (2002) 436-443.

GPCM application:
Károly Héberger and Róbert Rajkó: Variable Selection using Pair-Correlation Method. Environmental Applications.
SAR and QSAR in Environmental Research, 13 (2002) 541-554.

Application of GPCM for idenfication of product strengths and weaknesses in sensory and consumer sciences:
Attila Gere, László Sipos, Károly Héberger, Generalized Pairwise Correlation and method comparison: Impact assessment for JAR attributes on overall liking. Food Quality and Preference, 43 (2015) 88-96.

PCM works in MS Excel 97-2003 version: PCM.xla

PCM2 works in MS Excel 2010 version: PCM2.xlam 
Input file: PCM_McReynolds.xls
Output file (example for Williams t-test): PCM_McReynoldsResults.xls


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