|
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
|
yij – ycj (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 |
φimax,φjmax
|
positions of the peak maxima in each dimension |
σi, σj
|
width of each peak in each dimension |