[Comparison for applicability of different trilinear decomposition algorithms to liquid chromatography-mass spectrometry data measured from multiple samples].
The applicability of different trilinear decomposition algorithm to LC-MS data measured from multiple samples is discussed in this paper. An actual LC-MS data set contained a low abundance peptide was adopted to make a test for these algorithms. The bilinear method was not able to handle this type of low abundance situations, and made a mathematical separation as expected. It is found out that the famous trilinear decomposition algorithm could not be used in the LC-MS data directly. The most probable reason is the sparsity property of the pure MS spectra, which means they have positive response values at some m/z coordinates where the ions emerged and zero values elsewhere. A novel algorithm named NNATLD (non-negative alternating has been designed by the present authors to make an effective trilinear decomposition for the three-way data set constructed by LC-MS data. The new algorithm adapts the property of MS spectra, saves the computing resources, and converges fast.
State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China.
Shurong
S
Zhang
Hailong
H
Wu
Min
M
Zhai
Chao
C
Kang
Xiaoli
X
Yin
Ruqin
R
Yu
D000465:Algorithms; D002853:Chromatography, Liquid; D013058:Mass Spectrometry; D010455:Peptides / Q000032:analysis*
D010455:Peptides