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. Author manuscript; available in PMC: 2013 Jun 27.
Published in final edited form as: Anal Chem. 2011 Jan 4;83(5):1537–1546. doi: 10.1021/ac102110y

Table 1.

Notation

variables/symbols description
Preprocessing
Vc compensation field strength
RT retention time
X (I×J) matrix representation of a chromatogram
U (I×J) matrix of baseline corrected and aligned data
D (I×(J–4)) matrix of Savitzky-Golay first derivative of U, horizontally
E ((I–4) J) matrix of Savitzky-Golay first derivative of U, vertically
I number of scans in a chromatogram
J number of compensation field strength channels in a chromatogram
N number of samples
C number of variables in an unfolded data matrix
Peak Detection
t i × a threshold at RT i
a peak noise factor
m position of the peak start in Vc dimension
r position of the peak maximum in Vc dimension
s position of the peak end in Vc dimension
g position of the peak start in RT dimension
h position of the peak end in RT dimension
Y (P × Q) peak detail table
P number of peaks detected in the entire voltagram
Q characteristics of peaks found (peak start, peak maximum and peak end from RT and Vc dimension)
Peak Merging
ϕ overlap ratio
p overlap region (in data points)
q 1 length of the target peak
q 2 length of the candidate merging peak
K init yijycj (where i = 2;c = 1 and j = 1)
W matrix recording the one-dimensional features of a 2D peak
Z (R × S) peak region table
β1, β2,.. ., β7 peak maximum of each voltagram for example in Figure S-3, Supporting Information
δ mean difference of a 2D feature
ω number of 1D peaks forming a 2D feature
Peak Matching
L (T × G) matrix containing peaks in dimensions detected in all samples
T the number of unique peaks detected
G(G = 4) characteristics of each peak (origin of peak (indicates by 1,.. ., n), RT, Vc, and peak area
H peak table (rows corresponding to variables and columns to samples)
F matrix recording the RT and Vc of each unique peaks
V 1 tolerance window of RT (data points)
V 2 tolerance window of Vc shift (data points)
Simulations
ν underlying intensity at the peak maximum
φimaxjmax positions of the peak maxima in each dimension
σi, σj width of each peak in each dimension