Restoring trilinearity with the purpose of advanced modeling: towards a more effective analysis of Pericarpium Citri Reticulatae during storage periods

Abstract

To accurately quantify Pericarpium Citri Reticulatae samples, trilinear structure was restored in the stacked fingerprints for more robust modeling. Initially, liquid chromatography - diode array detector - mass spectrometry (LC-DAD-MS) and head space-solid phase micro extraction coupled to gas chromatography - mass spectrometry (HS-SPME/GC-MS) were utilized to analyze Pericarpium Citri Reticulatae. Faced with the time-shifts in two-dimensional (2D) matrices across different samples, three algorithms were developed to synchronize them. Furthermore, bilinear and trilinear models were used to realize the quantifications with different principles. Through real cases based on LC-DAD, the advantages and disadvantages of trilinear decomposition over multivariate curve resolution-alternating least-squares can be clarified in the quantification of raw or synchronized fingerprints. Also in the data processing, a modification version of multi-scale peak alignment (mMSPA) was proved to be more suitable for trilinearity restoring than the other two algorithms. Recognizing these facts, restoring trilinearity were developed for more robust modeling in the application of the Pericarpium Citri Reticulatae fingerprints from different storage periods. After effective analysis, the upward/downward trend of 13 flavonoids were drawn accurately; and several flavour components having the highest contribution rate during storage were outlined reasonably. In conclusion, more robust modeling can be realized in trilinear data synchronized by appropriate algorithms, leading to an accurate quantification in herbal quality researches.