Strip-based regression: a method to obtain comprehensive co-polymer architectures from matrix-assisted laser desorption ionisation-mass spectrometry data.
A method aimed to obtain the relative abundances of all molecular species in highly overlapped mass spectra is presented. Its performance is demonstrated with an example of matrix-assisted laser desorption ionization (MALDI) spectra obtained from a polysterene-co-polyisoprene sample, retrieving the full co-polymer architecture. The method is based on a multiple regression operation, applied locally at consecutive regions. The method is designed in such a way that it is not necessary to locate regions in the spectrum that are not influenced by adjacent ones. This increases its applicability, since the method is able to tackle the analysis of highly complex spectra, tending to minimise the need of user intervention. The method allows to correct for non-idealities (such as wrong calibration) or to adjust the variations of spectral resolution with mass. Additionally, the algorithm calculates the precision of the computation in a straightforward way.
Vivó-Truyols
Gabriel
G
Chemometrics Group, Department of Chemistry, Faculty of Science, University of Balearic Islands, E-07122 Palma de Mallorca, Spain. gabriel.vivo@uib.es
Staal
Bastiaan
B
Schoenmakers
Peter J
PJ
D000465:Algorithms; D002138:Calibration; D057225:Data Mining / Q000379:methods* / Q000592:standards; D015394:Molecular Structure; D011108:Polymers / Q000737:chemistry*; D012044:Regression Analysis; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / Q000295:instrumentation*
D011108:Polymers