Algorithms

Introduction

Our Informatics software products are the result of a confluence of science and technology. Behind the user-friendly interface, the point-and-click menus, and the speedy processing of data is a strong scientific foundation. One of the things that have set us apart is our conscious decision to share scientific background information on our products.

Please note that not all algorithms are used in the GRAMS Suite.

A
ATR Correction
Average Spectrum

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B
Baseline Correction, Simple Offset
Baseline Correction, 2-Point
Baseline Correction, Multi-Point
Baseline Correction, Interactive Polynomial
Baseline Correction, Function Fit
Baseline Correction, GIFTS(Auto-Leveling)
Beer-Lambert Law
Beer-Lambert Law, Least Squares Regression
Beer-Lambert Law, Classical Least Squares (K-Matrix)
Beer-Lambert Law, Inverse Least Squares (P-Matrix)

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C
Chemometrics, Beer-Lambert Law
Chemometrics, Classical Least Squares (K-Matrix)
Chemometrics, Discriminant Analysis
Chemometrics, Inverse Least Squares (P-Matrix)
Chemometrics, Least Squares Regression
Chemometrics, Partial Least Squares (PLS)
Chemometrics, Preprocessing Techniques
Chemometrics, Principal Component Analysis Methods
Chemometrics, Principal Components Regression (PCR)
Classical Least Squares (CLS)
CurveFitting, see PeakFitting

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D
Deconvolution, see PeakFitting
Deconvolution,Fourier-Self
Deconvolution, Noise Filters
Derivative, Simple Difference
Derivative, Savitzky-Golay
Derivative, Gap
Discriminant Analysis
Discriminant Analysis, Mahalanobis Distance
Discriminant Analysis, The PCA/MDR Method
Discriminant Analysis, Optimization
Discriminant Analysis, Preprocessing

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I
Inverse Least Squares (ILS)
Interferogram Compute
Interpolation/Deresolution, FFT Interpolation
Interpolation/Deresolution, Deresolution
Interpolation/Deresolution, 4-Point Spline Interpolation
Interpolation/Deresolution, Resolution Matching
Interpolation/Deresolution, Linear Spacing
Interpolation/Deresolution, Cubic Spline

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K
Kramers-Kronig Transform
K-Matrix

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L
Least Squares Regression
Light Scattering Correction, Multiplicative Scatter Correction(MSC)
Light Scattering Correction, Standard Normal Variate (SNV) Transformation and Detrending

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M
Mahalanobis Distance
Multiple Linear Regression

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P
P-Matrix
Partial Least Squares (PLS)
Peak Characterizations, Area
Peak Characterizations, Height
Peak Characterizations, Position by Center of Mass
Peak Characterizations, Mean
Peak Characterizations, Median
Peak Characterizations, Full Width at Half Height (FWHH)
Peak Characterizations, Integral Function
Peak Characterizations, Standard Deviation
Peak Characterizations, X Coordinate of True Peak Maximum
PeakFitting by Non-linear Least Squares/General Equations
PeakFitting, Levenberg-Marquardt Method
PeakFitting, Lorentzian Peak Function
PeakFitting, Gaussian Peak Function
PeakFitting, Voigt Peak Function
PeakFitting, Mixed Gaussian and Lorentzian Peak Function
PeakFitting, Pearson VII Peak Function
PeakFitting, Log Normal Peak Function
Peak Picking
Principal Components Component Analysis Methods
Principal Component Analysis Methods, Optimization
Principal Component Analysis Methods, Optimization: Selecting the Principal Component
Principal Component Analysis Methods, Optimization: Outlier Sample Detection
Calculating the Principal Components, Decomposition of the Variance-Covariance Matrix
Calculating Principal Components Using NIPALS
Principal Component Regression

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R
References

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S
Smoothing, Fourier
Smoothing, Binomial
Smoothing, Savitzky-Golay
Spectral Unit Conversions, Nanometers
Spectral Unit Conversions, Microns
Spectral Unit Conversions, Wavenumber
Spectral Unit Conversions, Transmittance
Spectral Unit Conversions, Absorbance
Spectral Unit Conversions, Kubelka-Munk
Spectral Unit Conversions, Reflectance
Spectral Unit Conversions, Log 1/R
Spectral Data Editing, Truncation
Spectral Data Editing, Zap Region
Spectral Data Editing, Add Peaks
Spectral Data Editing, Add Noise
Spectral Data Editing, Splicing Spectra
Spectral Library Search, Euclidean Distance Algorithm
Spectral Library Search, Absolute Value Algorithm
Spectral Library Search, Least Squares Algorithm
Spectral Library Search, First Derivative Absolute Value Algorithm
Spectral Library Search, First Derivative Least Squares Algorithm
Spectral Library Search, Correlation Algorithm
Spectral Library Search, First Derivative Correlation Algorithm
Spectral Library Search, Peak Matching
Spectral Subtraction

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