A novel strategy for quantitative analysis of the formulated complex system using chromatographic fingerprints combined with some chemometric techniques

Zhong, Xuan; Yan, Jun; Li, Yanchun; Kong, Bo Hyun; Lu, Hongbing; Liang, Yi‐Zeng

doi:10.1016/j.chroma.2014.10.050

Cited by 9 publications

(9 citation statements)

References 59 publications

(64 reference statements)

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“…To estimate the proportion of the ingredients present in the Eau de Cologne, a multivariate regression was run on the chromatographic spectra of the ingredients and the mixture. As proposed by Zhong et al , the additivity of the chromatograms of the ingredients in a mixture allows a multivariate regression, provided values lie within the linear range of the detector. This condition is facilitated here because the FID detector has a broader linear range than the MS, and so is better suited to the variability of the concentrations of molecular entities in essential oils and perfumes.…”

Section: Resultsmentioning

confidence: 99%

“…The non‐negative least square (NNLS) algorithm (implementation available in scipy.optimize.nnls ) was chosen to estimate the proportions of the ingredients in a mixture by following the method of Zhong et al on analyzing the real measurements such as spectra or chromatograms. The algorithm was applied here for the first time to our knowledge to the molecular compositions of ingredients, that is, the relative FID percentages of the identified molecular entities.…”

Section: Methodsmentioning

confidence: 99%

“…In the traditional Chinese medicine (TCM) field, where there is a need for quality assessment, authenticity, and geographical origin discrimination, chromatographic fingerprints (entire chromatographic profile) are used to avoid the limitations from using markers, for example, markers concentration lower than the limit of detection in the mixture or overlapping of chemical markers with major compounds. However, chromatographic fingerprints require the use of several necessary data‐processing techniques, such as baseline correction and chromatographic alignment, and have not been used to identify ingredients of an unknown mixture but rather for quality control purpose and to quantify known ingredients in a mixture …”

Section: Introductionmentioning

confidence: 99%

“…However, chromatographic fingerprints require the use of several necessary data-processing techniques, such as baseline correction and chromatographic alignment, and have not been used to identify ingredients of an unknown mixture but rather for quality control purpose [13][14][15] and to quantify known ingredients in a mixture. 12 Chien 16,17 proposed an alternative approach based on recognizing a set of molecular entities (not necessarily distinctive) forming the signature of an ingredient. The aim was to automate the deformulation process and so facilitate and speed up this lengthy manual task.…”

Section: Introductionmentioning

confidence: 99%

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Unraveling ingredients in complex mixtures by chromatographic spectrum recognition: Application to perfume deformulation

Truan

Pérès²,

Engel

2020

Flavour & Fragrance J

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In the past 40 years, progress in GC‐MS and GC‐FID has lent the modern perfume industry powerful tools for determining raw ingredients in fragrances, which is still often manual and based on molecular markers thus subjective and unreliable due to variability and chromatographic challenges. This article presents an alternative approach by introducing the concept of chromatographic spectrum. This approach was evaluated on a commercial database containing molecular composition of 4106 perfumery ingredients and on real and simulated mixtures. Five hundred and seven out of 565 database ingredients classes were differentiated by their chromatographic spectrum against 164 with distinctive markers. The 5 ingredients of a real Eau de Cologne mixture were identified, and their proportions estimated with less than 12% relative error for 4 of them. The usefulness of chromatographic spectra in a deformulation support algorithm is discussed based on the deformulation of 210 simulated mixtures of 5, 10, and 15 ingredients.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Unraveling ingredients in complex mixtures by chromatographic spectrum recognition: Application to perfume deformulation

Truan

Pérès²,

Engel

2020

Flavour & Fragrance J

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show abstract

“…Recently, chemometric methods have been widely used for determining the similarities and differences between herbal medicines by comparing the metabolites in different samples (Zhong et al, 2014;Guo et al, 2014;Wang et al, 2015). Owing to its excellent performance on learning generalization, partial least squares (PLS), as an unsupervised pattern recognition method, has become one of the most commonly used methods in chemometrics Schenone et al, 2015).…”

Section: Introductionmentioning

confidence: 99%

Rapid identification of the quality decoction pieces by partial least squares ‐based pattern recognition: grade classification of the decoction pieces of Saposhnikovia divaricata

Liu

Xiao

et al. 2016

Biomedical Chromatography

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Herbal medicines are commonly used in many countries after they undergo processing. Quality decoction pieces are a guarantee of the efficacy and safety of the herbal medical products. Here, a strategy based on chemical analysis combined with chemometric techniques was proposed for the classification and prediction of the different grades of the decoction pieces. Considering the necessity for a shared and simple method for the grade classification for the public, in this paper, the characterization of the chemical constituents was determined by utilizing high-performance liquid chromatography (HPLC)/diode array detection. HPLC was first established for the characterization of the chemical constituents of the different grade decoction pieces. Furthermore, a simultaneous quantification of several of the marker compounds in these decoction pieces was obtained. Finally, a partial least squares-based pattern recognition method was utilized to obtain a predictive model for the grade classification of the decoction pieces. Saposhnikovia divaricata (Turcz.) Schischk was used as a case study. The partial least squares -based pattern recognition for the grade classification of the decoction pieces of S. divaricata demonstrated good sensitivity, specificity and prediction performance, which may efficiently validate the identification results of appearance assessment. The proposed strategy is expected to provide a new insight for the grade classification and quality control of the decoction pieces. Copyright © 2016 John Wiley & Sons, Ltd.

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Novel strategy for quality consistency evaluation of Chinese medicine “YIQING” tablet that combines the simultaneous quantification and screening of ten bioactive constituents

Gong

Hong

Sun

et al. 2017

J of Separation Science

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The UV characteristics for different categories compounds in complex traditional Chinese medicines and herbal preparations usually vary. Thus, to achieve the integral analysis of multiwavelength fingerprint characteristics, we introduced a novel strategy of multiwavelength total fusion profiling. The simultaneous separation and quantification of multiple components by reversed-phase high-performance liquid chromatography coupled with diode array detection was developed in an effective, accurate, and reliable way. Furthermore, a 2,2-diphenyl-1-picrylhydrazyl radical (DPPH) scavenging assay was set up to detect and screen the bioactivity of similar-structure constituents (aloe-emodin, rhein, emodin, chrysophanol, baicalein, wogonin, baicalin, wogonoside, berberine hydrochloride, and jatrorrhizine hydrochloride). Moreover, the high-performance liquid chromatography DPPH assay was developed to monitor the relationship between the biological activity and the spatial structure, the number of hydroxyl groups, the concentration of the analytes in samples. The result of qualitative classification for 15 batches of "YIQING" tablets using principle component analysis was consistent with the quantitative fingerprint assessment using the average linear quantitative fingerprint method. Therefore, chemometrics, multiwavelength total fusion profiling in conjunction with average linear quantitative fingerprint method and antioxidant activity can control the quality of traditional Chinese medicines/herbal preparations comprehensively and practically.

show abstract

A novel strategy for quantitative analysis of the formulated complex system using chromatographic fingerprints combined with some chemometric techniques

Cited by 9 publications

References 59 publications

Unraveling ingredients in complex mixtures by chromatographic spectrum recognition: Application to perfume deformulation

Unraveling ingredients in complex mixtures by chromatographic spectrum recognition: Application to perfume deformulation

Rapid identification of the quality decoction pieces by partial least squares ‐based pattern recognition: grade classification of the decoction pieces of Saposhnikovia divaricata

Novel strategy for quality consistency evaluation of Chinese medicine “YIQING” tablet that combines the simultaneous quantification and screening of ten bioactive constituents

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