| The combination of modern analytical instruments and second-order tensorcalibration methods which have “second-order advantage” provide a powerful tool foranalytical workers. It is a direct, quick method which can do qualitative andquantitative analysis at the same time for complex systems. It can be described as oneof ‘milestone’ developments in Chemometrics. For this kind of method, they caneffectively do quantitative analysis to the objective components even in the precenceof uncalibrated background interference, the essential of which is that it uses‘mathematical separation’ instead of partial ‘physical and chemical separation’ anddon’t require complete separation of the analytes. While simplified the experimentconditions and saved human, material, financial resources, they could reduce thecomplex preprocessing steps.Chinese Traditional Medicine is treasure of Chinese Medicine, when becomingthe pride of Chinese people, it faces an embarrassing situation that it is difficult tomove towards the world and suffer from supplant, competition of Western Medicinewhich come from Chinese Medicine. To break this situation, it needs to establish amore scientific, intuitive evaluation system, and needs to illustrate the curative effectof Tradition Chinese Medicine scientifically, and adhere to the combination ofchemical constituents and pharmacological research. At the same time, it needs to payattention to that it is impossible and unnecessary to figure out all of Chemicalcompositions in Chinese Medicine, because of the complexity of itself. By combingwith the pharmacological research and finding out the main active ingredients, and itsstudy can meet the requirement of Chinese Medicine pharmacological research. In thepharmacological studies of Chinese Medicine, there is a way that a direct clinical studyto extract of Chinese Medicine. The purpose of the study on the application ofsecond-order tensor calibration method in this paper is to be a reasonable supplementto that experimental design process, and make the obtained data more comprehensiveand reliable. The introduction of this step is mainly to control the quality of rawmaterials of Chinese Medicine to avoid the deviation of pharmacological study causedby the differences of habitats. It can provide the pharmacological properties of ChineseMedicine in different regions and different seasons and more detailed, scientific datareference for the study of new medicine which based on this type of method. Requirements for this procedure include: keeping the existing way of variouscomponents in the extract of tradition Chinese Medicine; without undermining thepharmacological environment of synergy of various components in Chinese Medicine,and requiring a short time for analysis to avoid the considerable differences betweenthe analyzed samples and the actual injection at the same time. In order to solve thisproblem, we combined the second-order tensor calibration with high performanceliquid chromatography-photodiode array detector instrument, and developed a newtype of method that they are quick, convenient, and can as far as possible to keep the‘original feature’ of test extracts, which meet the demand perfectly.Besides the application study on second-order tensor calibration, this paper alsocovered some basic theory study. Taking into account that different instruments havedifferent signal-to-noise ratio, some preliminary study on maintaining of ‘second-orderadvantage’ have been done in this paper. Furthermore, with the further development ofmodern analytical instruments, a growing number of third-order or higher-ordermodern analytical instruments are emerging, but the study on third-order tensorcalibration method is still in preliminary stage. To this end, some preliminaryexploration has carried on third-order tensor calibration method.The specific content includes the following several aspects:(1) Applications of high performance liquid chromatography–diode arraydetection (HPLC-DAD) coupled with second-order tensor calibration methods(Chapter2to Chapter3).By combining second-order tensor calibration with high performance liquidchromatography–diode array detection (HPLC-DAD), A new direct, quick, andconvenient method, which could do qualitative and quantitative analysis at the sametime, have been developed for the analysis of Chinese medicine (such as, Kudzu root,Angelica dahurica and so on.). In Chapter2, we developed a new algorithm forsecond-order tensor calibration, alternating trilinear decomposition residuals mean(ARMTLD), which can be competent for the decomposition of experimental data ofAngelica dahurica perfectly. In Chapter3, a direct, quick method based on thecombination of alternating trilinear decomposition algorithm and HPLC-DAD, hasbeen used successfully to the qualitative and quantitative analysis at the same time forthree main effective components in the extract of Kudzu root. Compared with thetraditional method, the new approach greatly simplifies the procedure. While ensureeffective component analysis, the existence state of various components in the extractsstudied have been maintained as far as possible. This property has a special significance for the research of Chinese medicine, which on the principle of ‘monarch,minister, assistant and guide’.(2) A new second-order tensor calibration method (ACM/RTL) have beendeveloped, which can applied to a wide range of signal-to-noise ratio (Chapter4).The new algorithm combined the three-way combination algorithm (ACM) withresidual trilinear (RTL) decomposition. In this paper, we preliminary investigated theanti-nonlinear factors and strong interference resistance ability of the algorithm fromtwo angles—different noise intensity and different signal-to-noise ratio. Thecombination with residual trilinear decomposition, make the second-order tensorcalibration algorithm maintain the ‘second-order advantage’ even in a context of strongnoise interference, bad signal-to-noise ratio condition. Compared with bilinear leastsquares/residual bilinear (BLLS/RBL) algorithm, the decomposition results of the newalgorithm are better. Before the application of the new algorithm, it is necessary toestimate the number of factors used in computation by using ADD-ONE-UP method.The ACM/RTL in conjunction with the ADD-ONE-UP is expected to be an effectivesolution for the three-way data multi-objective components quantitative problem underthe condition of strong interference.(3) A preliminary exploration has been done on third-order tensor calibrationmethod (Chapter5).In this paper, we combined the quadrilinear component model with Tucker4model, and developed a new third-order tensor calibration algorithm according to thetotal model. The performance of the new algorithm has been compared with severalthird-order tensor calibration algorithms, such as AQLD, SWAQLD, PARAFACALS4and ACM4. The results show that the applicability of the new algorithm is more widely.However, the ACM/RQL algorithm is sensitive to the number of factors used incomputation, because of the introduction of the step of RQL which involves a processof principal component analysis. The problem can be overcome by introducingFADD-ONE-UP method to estimate the number of factors accurately before thedecomposition of data. The ACM4/RQL in conjunction with the FADD-ONE-UP isexpected to be a wide applicability method for the third-order tensor calibration. |
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