APPLICATION OF NEAR- AND MID-INFRARED SPECTROSCOPY COMBINED WITH CHEMOMETRICS FOR DISCRIMINATION AND AUTHENTICATION OF HERBAL PRODUCTS: A REVIEW -
---
paper_title: An authenticity survey of herbal medicines from markets in China using DNA barcoding

paper_content:

Adulterant herbal materials are a threat to consumer safety. In this study, we used DNA barcoding to investigate the proportions and varieties of adulterant species in traditional Chinese medicine (TCM) markets. We used a DNA barcode database of TCM (TCMD) that was established by our group to investigate 1436 samples representing 295 medicinal species from 7 primary TCM markets in China. The results indicate that ITS2 barcodes could be generated for most of the samples (87.7%) using a standard protocol. Of the 1260 samples, approximately 4.2% were identified as adulterants. The adulterant focused on medicinal species such as Ginseng Radix et Rhizoma (Renshen), Radix Rubi Parvifolii (Maomeigen), Dalbergiae odoriferae Lignum (Jiangxiang), Acori Tatarinowii Rhizoma (Shichangpu), Inulae Flos (Xuanfuhua), Lonicerae Japonicae Flos (Jinyinhua), Acanthopanacis Cortex (Wujiapi) and Bupleuri Radix (Chaihu). The survey revealed that adulterant species are present in the Chinese market, and these adulterants pose a risk to consumer health. Thus, regulatory measures should be adopted immediately. We suggest that a traceable platform based on DNA barcode sequences be established for TCM market supervision.
---
paper_title: Quality control of herbal medicines.

paper_content:

Different chromatographic and electrophoretic techniques commonly used in the instrumental inspection of herbal medicines (HM) are first comprehensively reviewed. Chemical fingerprints obtained by chromatographic and electrophoretic techniques, especially by hyphenated chromatographies, are strongly recommended for the purpose of quality control of herbal medicines, since they might represent appropriately the "chemical integrities" of the herbal medicines and therefore be used for authentication and identification of the herbal products. Based on the conception of phytoequivalence, the chromatographic fingerprints of herbal medicines could be utilized for addressing the problem of quality control of herbal medicines. Several novel chemometric methods for evaluating the fingerprints of herbal products, such as the method based on information theory, similarity estimation, chemical pattern recognition, spectral correlative chromatogram (SCC), multivariate resolution, etc. are discussed in detail with examples, which showed that the combination of chromatographic fingerprints of herbal medicines and the chemometric evaluation might be a powerful tool for quality control of herbal products.
---
paper_title: Assessment of herbal medicinal products: Challenges, and opportunities to increase the knowledge base for safety assessment

paper_content:

Although herbal medicinal products (HMP) have been perceived by the public as relatively low risk, there has been more recognition of the potential risks associated with this type of product as the use of HMPs increases. Potential harm can occur via inherent toxicity of herbs, as well as from contamination, adulteration, plant misidentification, and interactions with other herbal products or pharmaceutical drugs. Regulatory safety assessment for HMPs relies on both the assessment of cases of adverse reactions and the review of published toxicity information. However, the conduct of such an integrated investigation has many challenges in terms of the quantity and quality of information. Adverse reactions are under-reported, product quality may be less than ideal, herbs have a complex composition and there is lack of information on the toxicity of medicinal herbs or their constituents. Nevertheless, opportunities exist to capitalise on newer information to increase the current body of scientific evidence. Novel sources of information are reviewed, such as the use of poison control data to augment adverse reaction information from national pharmacovigilance databases, and the use of more recent toxicological assessment techniques such as predictive toxicology and omics. The integration of all available information can reduce the uncertainty in decision making with respect to herbal medicinal products. The example of Aristolochia and aristolochic acids is used to highlight the challenges related to safety assessment, and the opportunities that exist to more accurately elucidate the toxicity of herbal medicines.
---
paper_title: Quality and safety of herbal medical products: regulation and the need for quality assurance along the value chains.

paper_content:

Herbal medicines and products derived from them are a diverse group of products for which different (and often limited) levels of evidence are available. As importantly, such products generally vary in their composition and are at the end of an often poorly understood value chain, which often links producers in biodiversity rich countries with the large markets in the North. This paper discusses the current regulatory framework of such herbal medical products (with a focus on the UK) and using examples from our own metabolomic research on Curcumal longa L. (turmeric, Zingiberaceae) how value chains impact on the composition and quality (and thus the safety) of such products. Overall, our recent research demonstrates the need for studying the links between producers and consumers of commodities produced in provider countries and that plant metabolomics offer a novel way of assessing the chemical variability along a value chain.
---
paper_title: Potential and limitations of non-targeted fingerprinting for authentication of food in official control

paper_content:

The investigation of the so-called food fingerprints provides high potential with regard to the characterization and identity verification of food. Therefore, this kind of non-targeted analysis obtained increasingly importance during the recent years. These applications are usually based on spectroscopic and spectrometric data providing the capability for a comprehensive characterization of the investigated matrices. The subsequent statistical multivariate data analysis enables a general identification of many deviations from the expected product composition. Besides the classical tests of authenticity of foods, a comprehensive analysis that also allows the detection of hazardous or safety-relevant manipulations and violations of the respective laws e.g. with regard to non-authorized food additives or a prohibited use of technological processes is of urgent need in food control. In the literature, several approaches are already pursuing the non-targeted observation of abnormalities in various foods covering a broad variety of analytical methods. This review highlights a current overview of the applicability of this approach using classic spectroscopic as well as spectrometric analytical techniques on the basis of examples of the three most investigated food matrices: honey, olive oil and wine. Furthermore, difficulties as well as challenges regarding the use of food fingerprinting in official food control are discussed
---
paper_title: Curcuminoid’s Content and Fingerprint Analysis for Authentication and Discrimination of Curcuma xanthorrhiza from Curcuma longa by High-Performance Liquid Chromatography-Diode Array Detector

paper_content:

An accurate and reliable method for authentication and discrimination of Curcuma xanthorrhiza (CX) from Curcuma longa (CL) by determining the curcuminoid’s content and analyzing the HPLC fingerprint combined with discriminant analysis (DA) was developed. By using the proposed method, it was found that CL had higher amount of all curcuminoid compounds compared to CX. Therefore, these two closely related species could be authenticated and discriminated by the amount of curcuminoids present in the samples. Authentication and discrimination of the two species were also achieved by comparing their HPLC fingerprint chromatograms using their typical marker peaks. To be more convincing, an aid from DA was also used. Combination of HPLC fingerprint analysis and DA gave excellent result that the two species were separated clearly, including CX samples adulterated with CL. The developed method was successfully used for quality control of the two plants.
---
paper_title: Review of validation and reporting of non-targeted fingerprinting approaches for food authentication.

paper_content:

Food fingerprinting approaches are expected to become a very potent tool in authentication processes aiming at a comprehensive characterization of complex food matrices. By non-targeted spectrometric or spectroscopic chemical analysis with a subsequent (multivariate) statistical evaluation of acquired data, food matrices can be investigated in terms of their geographical origin, species variety or possible adulterations. Although many successful research projects have already demonstrated the feasibility of non-targeted fingerprinting approaches, their uptake and implementation into routine analysis and food surveillance is still limited. In many proof-of-principle studies, the prediction ability of only one data set was explored, measured within a limited period of time using one instrument within one laboratory. Thorough validation strategies that guarantee reliability of the respective data basis and that allow conclusion on the applicability of the respective approaches for its fit-for-purpose have not yet been proposed. Within this review, critical steps of the fingerprinting workflow were explored to develop a generic scheme for multivariate model validation. As a result, a proposed scheme for "good practice" shall guide users through validation and reporting of non-targeted fingerprinting results. Furthermore, food fingerprinting studies were selected by a systematic search approach and reviewed with regard to (a) transparency of data processing and (b) validity of study results. Subsequently, the studies were inspected for measures of statistical model validation, analytical method validation and quality assurance measures. In this context, issues and recommendations were found that might be considered as an actual starting point for developing validation standards of non-targeted metabolomics approaches for food authentication in the future. Hence, this review intends to contribute to the harmonization and standardization of food fingerprinting, both required as a prior condition for the authentication of food in routine analysis and official control.
---
paper_title: USE AND ABUSE OF CHEMOMETRICS IN CHROMATOGRAPHY

paper_content:

This article presents a selection of the relevant issues that emerge at the interface between chromatography and chemometrics. In the first part, we present advantages and drawbacks of applying signal-enhancement, warping and mixture-analysis methods. In the second part, we discuss typical examples of misuse and abuse of chemometrics that can occur with those less familiar with the data-processing approaches. Finally, we conclude that close collaboration between the communities of chromatographers and chemometricians will allow a deeper insight into the chromatographic systems being analyzed and permit new chromatographic problems to be solved in an efficient, elegant manner.
---
paper_title: The future of NMR-based metabolomics

paper_content:

The two leading analytical approaches to metabolomics are mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. Although currently overshadowed by MS in terms of numbers of compounds resolved, NMR spectroscopy offers advantages both on its own and coupled with MS. NMR data are highly reproducible and quantitative over a wide dynamic range and are unmatched for determining structures of unknowns. NMR is adept at tracing metabolic pathways and fluxes using isotope labels. Moreover, NMR is non-destructive and can be utilized in vivo. NMR results have a proven track record of translating in vitro findings to in vivo clinical applications.
---
paper_title: Chemometrics coupled to vibrational spectroscopy and spectroscopic imaging for the analysis of solid-phase pharmaceutical products: A brief review on non-destructive analytical methods

paper_content:

Abstract This brief review reports on selected case studies aimed at verifying the authenticity of medicinal products, content uniformity of tablets and polymorphic forms in final products, and monitoring pharmaceutical cocrystallization processes. The studies combine chemometrics with vibrational spectroscopy or spectroscopic imaging, leading to non-destructive analytical methods. These methodologies allow one to analyze intact pharmaceutical formulations. Emphasis is directed to: (a) fighting against counterfeit pharmaceutical products, (b) spatial distribution of active pharmaceutical ingredients (API) in final products, (c) occurrence of polymorphic transitions in commercial tablets due to unsuitable storage conditions or excipient moisture, which could affect the apparent solubility, and (d) solubility enhancement of API polymorphic forms through a cocrystallization process.
---
paper_title: Methods for detection of pork adulteration in veal product based on FT-NIR spectroscopy for laboratory, industrial and on-site analysis

paper_content:

Abstract Three different methods for near infrared (NIR) based multivariate analyses were developed to reveal deliberate adulteration or accidental contamination of a pure veal product with pork and pork fat. More precise, methods for laboratory use of high performance Fourier transform-NIR (FT-NIR) desktop devices, methods suitable for industrial purpose like in- and on-line application with a fibre optic probe and methods applying a handheld spectrometer ready for on-site analyses were established. The methods were developed for the detection of pork adulteration in the meat and fat part of veal sausages. Therefore sausages were self-made based on a commercial veal product. Adulterations up to 50% (in 10% steps) with pork and pork fat were analyzed, respectively. Principal component analyses (PCA) were developed for every setup with previous data pre-treatment steps including wavelength selection, scattering corrections and derivatives of the spectral data. PCA scores were used as input data for support vector machines (SVM) classification and validation. Advantages and disadvantages of the equipment were discussed and the limits of detection regarding the setups were determined. Measurements were also carried out directly through a polymer packaging of the samples and compared to measurements through quartz cuvettes. Meat and fat adulteration could be detected up to the lowest level of contamination (10%) applying the laboratory setup and the industrial fibre optics setup, regarding measurements through quartz and polymer packaging. Analyses with the on-site setup led to successful separation up to the lowest degree of contamination (10%, measurement through quartz cuvettes) regarding meat adulteration and up to 20% and 40% contamination regarding the fat adulteration performing measurements through quartz cuvettes and through polymer packaging, respectively.
---
paper_title: Edible oils and fats authentication by Fourier transform Raman spectrometry

paper_content:

The European project FAIR-CT96-5053 concerned the application of the Fourier transform Raman and infrared spectroscopy in food chemistry and quality control. Our research mainly concerned the study of the potential of Raman spectroscopy and the comparison with the results achieved in infrared spectroscopy. The discrimination of virgin olive oil from other edible oils and the detection and quantification of virgin olive oil adulteration have been experimented with this new technique of fast and non-destructive analysis.
---
paper_title: Trends in Chemometrics: Food Authentication, Microbiology, and Effects of Processing

paper_content:

In the last decade, the use of multivariate statistical techniques developed for analytical chemistry has been adopted widely in food science and technology. Usually, chemometrics is applied when there is a large and complex dataset, in terms of sample numbers, types, and responses. The results are used for authentication of geographical origin, farming systems, or even to trace adulteration of high value-added commodities. In this article, we provide an extensive practical and pragmatic overview on the use of the main chemometrics tools in food science studies, focusing on the effects of process variables on chemical composition and on the authentication of foods based on chemical markers. Pattern recognition methods, such as principal component analysis and cluster analysis, have been used to associate the level of bioactive components with in vitro functional properties, although supervised multivariate statistical methods have been used for authentication purposes. Overall, chemometrics is a useful aid when extensive, multiple, and complex real-life problems need to be addressed in a multifactorial and holistic context. Undoubtedly, chemometrics should be used by governmental bodies and industries that need to monitor the quality of foods, raw materials, and processes when high-dimensional data are available. We have focused on practical examples and listed the pros and cons of the most used chemometric tools to help the user choose the most appropriate statistical approach for analysis of complex and multivariate data.
---
paper_title: Review of validation and reporting of non-targeted fingerprinting approaches for food authentication.

paper_content:

Food fingerprinting approaches are expected to become a very potent tool in authentication processes aiming at a comprehensive characterization of complex food matrices. By non-targeted spectrometric or spectroscopic chemical analysis with a subsequent (multivariate) statistical evaluation of acquired data, food matrices can be investigated in terms of their geographical origin, species variety or possible adulterations. Although many successful research projects have already demonstrated the feasibility of non-targeted fingerprinting approaches, their uptake and implementation into routine analysis and food surveillance is still limited. In many proof-of-principle studies, the prediction ability of only one data set was explored, measured within a limited period of time using one instrument within one laboratory. Thorough validation strategies that guarantee reliability of the respective data basis and that allow conclusion on the applicability of the respective approaches for its fit-for-purpose have not yet been proposed. Within this review, critical steps of the fingerprinting workflow were explored to develop a generic scheme for multivariate model validation. As a result, a proposed scheme for "good practice" shall guide users through validation and reporting of non-targeted fingerprinting results. Furthermore, food fingerprinting studies were selected by a systematic search approach and reviewed with regard to (a) transparency of data processing and (b) validity of study results. Subsequently, the studies were inspected for measures of statistical model validation, analytical method validation and quality assurance measures. In this context, issues and recommendations were found that might be considered as an actual starting point for developing validation standards of non-targeted metabolomics approaches for food authentication in the future. Hence, this review intends to contribute to the harmonization and standardization of food fingerprinting, both required as a prior condition for the authentication of food in routine analysis and official control.
---
paper_title: USE AND ABUSE OF CHEMOMETRICS IN CHROMATOGRAPHY

paper_content:

This article presents a selection of the relevant issues that emerge at the interface between chromatography and chemometrics. In the first part, we present advantages and drawbacks of applying signal-enhancement, warping and mixture-analysis methods. In the second part, we discuss typical examples of misuse and abuse of chemometrics that can occur with those less familiar with the data-processing approaches. Finally, we conclude that close collaboration between the communities of chromatographers and chemometricians will allow a deeper insight into the chromatographic systems being analyzed and permit new chromatographic problems to be solved in an efficient, elegant manner.
---
paper_title: Pharmaceutical Applications of Chemometric Techniques

paper_content:

Chemometrics involves application of various statistical methods for drawing vital information from various manufacturing-related processes. Multiway chemometric models like parallel factor analysis (PARAFAC), Tucker-3, N-partial least square (N-PLS), and bilinear models like principle component regression (PCR) and partial least squares (PLS) have been discussed in the paper. Chemometric approaches can be used to analyze the data obtained from various instruments including near infrared (NIR), attenuated total reflectance Fourier transform infrared (ATR-FTIR), high-performance liquid chromatography (HPLC), and terahertz pulse spectroscopy. The technique has been used in the quality assurance and quality control of pharmaceutical solid dosage forms. Moreover, application of chemometric methods in the evaluation of properties of pharmaceutical powders and tablet parametric tests has also been discussed in the review. It has been suggested as a useful method for the real-time in-process testing and is a valuable process analytical tool.
---
paper_title: Discrimination of Rhizoma Corydalis from two sources by near-infrared spectroscopy supported by the wavelet transform and least-squares support vector machine methods

paper_content:

Abstract Near-infrared spectroscopy (NIRS) was applied for direct and rapid collection of characteristic spectra from Rhizoma Corydalis , a common traditional Chinese medicine (TCM), with the aim of developing a method for the classification of such substances according to their geographical origin. The powdered form of the TCM was collected from two such different sources, and their NIR spectra were pretreated by the wavelet transform (WT) method. A training set of such Rhizoma Corydalis spectral objects was modeled with the use of the least-squares support vector machines (LS-SVM), radial basis function artificial neural networks (RBF-ANN), partial least-squares discriminant analysis (PLS-DA) and K -nearest neighbors (KNN) methods. All the four chemometrics models performed reasonably on the basis of spectral recognition and prediction criteria, and the LS-SVM method performed best with over 95% success on both criteria. Generally, there are no statistically significant differences in all these four methods. Thus, the NIR spectroscopic method supported by all the four chemometrics models, especially the LS-SVM, are recommended for application to classify TCM, Rhizoma Corydalis , samples according to their geographical origin.
---
paper_title: Application of near infrared spectroscopy for authentication of Picea abies seed provenance

paper_content:

Authentication of seed provenance is an importance issue to avoid the negative impact of poor adaptation of progenies when planted outside their natural environmental conditions. The objective of this study was to evaluate the potential of near infrared (NIR) spectroscopy as rapid and non-destructive method for authentication of Picea abies L. Karst seed provenances. For this purpose, five seed lots from Sweden, Finland, Poland and Lithuania each were used. NIR reflectance spectra were recorded on individual seeds (n = 150 seeds × 5 seed lots × 4 provenances = 3000 seeds) using XDS Rapid Content Analyzer from 780 to 2500 nm with a resolution of 0.5 nm. Classification model was developed by orthogonal projection to latent structures-discriminant analysis. The performance of the computed classification model was validated using two test sets—internal (the same seed lots as the model but excluded during model development; n = 600 seeds) and external (seed lots not included in the model; n = 1158 seeds). For the internal test, the model correctly recognized 99% of Swedish, Finnish and Polish samples and 97% of Lithuanian seeds. For the external test samples, the model correctly assigned 81% of Swedish, 96% of Finnish, 98% of Lithuanian and 93% of Polish seeds to their respective classes. The mean classification accuracy was 99 and 95% for internal and external test set, respectively. The spectral differences among seed lots were attributed to differences in chemical composition of seeds, presumably fatty acids and proteins, which are the dominant storage reserves in P. abies seeds. In conclusion, the results demonstrate that NIR spectroscopy is a very promising method for monitoring putative seed provenances and in seed certification.
---
paper_title: Rapid discrimination of geographical origin and evaluation of antioxidant activity of Salvia miltiorrhiza var. alba by Fourier transform near infrared spectroscopy.

paper_content:

Radix Salvia miltiorrhiza Bge. var. alba C.Y. Wu and H.W. Li and Radix S. miltrorrhiza belong to the same genus. S. miltiorrhiza var. alba has a unique effectiveness for thromboangiitis besides therapeutical efficay of S. miltrorrhiza. It exhibits antioxidant activity (AA), while its quality and efficacy also vary with geographic locations. Therefore, a rapid and nondestructive method based on Fourier transform near infrared spectroscopy (FT-NIRS) was developed for discrimination of geographical origin and evaluation of AA of S. miltiorrhiza var. alba. The discrimination of geographical origin was achieved by using discriminant analysis and the accuracy was 100%. Partial least squares (PLS) regression was employed to establish the model for evaluation of AA by NIRS. The spectral regions were selected by interval PLS (i-PLS) method. Different pre-treated methods were compared for the spectral pre-processing. The final optimal results of PLS model showed that correlation coefficients in the calibration set (Rc) and the prediction set (Rp), root mean square error of prediction (RMSEP) and residual prediction deviation (RPD) were 0.974, 0.950, 0.163 mg mL(-1) and 2.66, respectively. The results demonstrated that NIRs combined with chemometric methods could be a rapid and nondestructive tool to discriminate geographical origin and evaluate AA of S. miltiorrhiza var. alba. The developed NIRS method might have a potential application to high-throughput screening of a great number of raw S. miltiorrhiza var. alba samples for AA.
---
paper_title: Fourier transform near- and mid-infrared spectroscopy can distinguish between the commercially important Pelargonium sidoides and its close taxonomic ally P. reniforme

paper_content:

Abstract Pelargonium sidoides is indigenous to South Africa and abundant in the Eastern Cape Province. Several herbal products have been formulated using P. sidoides of which Umckaloabo® is probably the most popular and successfully marketed in Germany. The objective of this study was to discriminate between P. sidoides and Pelargonium reniforme by FT-IR spectroscopy. Absorbance spectra were collected for P. sidoides (n = 96) and its close taxonomic ally P. reniforme (n = 57) in the near infrared (NIR) and mid infrared (MIR) regions. The spectroscopic data were analysed using chemometric computations including principal component analysis and orthogonal projections to latent structures discriminant analysis. Phytochemical variation of 5.79% in the NIR dataset (R2X(cum) = 0.962; Q2(cum) = 0.918) and 9.22% variation in the MIR dataset (R2X(cum) = 0.497; Q2(cum) = 0.658) was responsible for the separation of the two species. Seven absorption areas were identified as putative biomarkers responsible for the differences between the two species. These results indicate that FT-NIR and FT-MIR spectroscopy can be used to discriminate between these two closely related species which occupy a sympatric distribution in South Africa.
---
paper_title: Discrimination and prediction of cultivation age and parts of Panax ginseng by Fourier-transform infrared spectroscopy combined with multivariate statistical analysis

paper_content:

Panax ginseng C.A. Meyer is a herb used for medicinal purposes, and its discrimination according to cultivation age has been an important and practical issue. This study employed Fourier-transform infrared (FT-IR) spectroscopy with multivariate statistical analysis to obtain a prediction model for discriminating cultivation ages (5 and 6 years) and three different parts (rhizome, tap root, and lateral root) of P. ginseng. The optimal partial-least-squares regression (PLSR) models for discriminating ginseng samples were determined by selecting normalization methods, number of partial-least-squares (PLS) components, and variable influence on projection (VIP) cutoff values. The best prediction model for discriminating 5- and 6-year-old ginseng was developed using tap root, vector normalization applied after the second differentiation, one PLS component, and a VIP cutoff of 1.0 (based on the lowest root-mean-square error of prediction value). In addition, for discriminating among the three parts of P. ginseng, optimized PLSR models were established using data sets obtained from vector normalization, two PLS components, and VIP cutoff values of 1.5 (for 5-year-old ginseng) and 1.3 (for 6-year-old ginseng). To our knowledge, this is the first study to provide a novel strategy for rapidly discriminating the cultivation ages and parts of P. ginseng using FT-IR by selected normalization methods, number of PLS components, and VIP cutoff values.
---
paper_title: Identification of geographical origin of Lignosus samples using Fourier transform infrared and two-dimensional infrared correlation spectroscopy

paper_content:

Abstract Lignosus spp . is a medicinal mushroom that has been used as a folk remedy for ‘clearing heat’, eliminating phlegm, ‘moistening the lungs’ and as an anti-breast cancer agent. The objective of this study was to identify the active chemical constituents of the mushroom limited number of sample by using Fourier transform infrared (FTIR) and two-dimensional correlation Fourier transform infrared spectroscopy (2DIR). The sample M26/08 was purchased from a Chinese medicine shop in Kuala Lumpur, while M49/07 and M23/08 were collected from Semenyih and Kuala Lipis respectively. The three samples have strong absorption peaks corresponding to the stretching vibration of conjugated carbonyl C O group. Both fresh sample M49/07 and M23/08 showed an identical peak of 1655 cm −1 , whereby M26/08 contained stretching vibration of 1648 cm −1 . The peaks from 1260 cm −1 onwards were assignation of carbohydrate content including saccharides. Spectrum of M26/08 showed region from 1260 cm −1 to 950 cm −1 which was 99.4% similar to M23/08. The chemical constitutes of M26/08 and M23/08 were closely correlated ( r = 0.97), whereas the correlation coefficient of M26/08 and M49/07 was 0.94. The use of second derivative and 2DIR spectroscopy enhanced the distinct differences to a more significant level. Although the geographical origin of M26/08 was unknown, its origin was determined by comparing with M49/07 and M23/08. The visual and colorful 2DIR spectra provided dynamic structural information of the chemical components analyzed and demonstrated a powerful and useful approach using the spectroscopy of different samples.
---
paper_title: Spectroscopy: Developments in instrumentation and analysis

paper_content:

This review presents the characteristics, advantages, limits and potential of three spectroscopic techniques: near-infrared spectroscopy (NIR), mid-infrared spectroscopy (MIR) and Raman spectroscopy. The theoretical aspects related with these techniques, the information that can supplied and the main features of the instrumentation are presented and briefly discussed. The last part of the review concerns the application of the spectroscopy to food analysis, with special emphasis on the lipid analysis. The illustrations and examples have been chosen to demonstrate the importance of spectroscopic techniques both in process (on-line) control and in laboratories for the analysis of major or minor compounds.
---
paper_title: Mid-Infrared Spectroscopy Coupled with Chemometrics: A Tool for the Analysis of Intact Food Systems and the Exploration of Their Molecular Structure-Quality Relationships - A Review

paper_content:

Public interest in food quality and methods of production has increased significantly in recent decades, due in part to changes in eating habits, consumer behavior, and the increased industrialization and globalization of food supply chains.1 Demand for high levels of quality and safety in food production obviously requires high standards in quality assurance and process control; satisfying this demand in turn requires appropriate analytical tools for food analysis both during and after production. Desirable features of such tools include speed, ease-of-use, minimal or no sample preparation, and the avoidance of sample destruction. These features are characteristic of a range of spectroscopic methods including the mid-infrared (MIR). While it is true that near-infrared (NIR) spectroscopy has achieved greater uptake by the food industry,2 reported applications of MIR in this sector have increased over the past decade or more. Foods represent significant analytical challenges. They are highly complex, variable and can be found in a number of different physical states: these include solids, dilute solutions, emulsions, foams, highly visco-elastic forms, and glassy
---
paper_title: Quality control of herbal medicines by using spectroscopic techniques and multivariate statistical analysis.

paper_content:

Herbal medicines play an important role in modern human life and have significant effects on treating diseases; however, the quality and safety of these herbal products has now become a serious issue due to increasing pollution in air, water, soil, etc. The present study proposes Fourier transform infrared spectroscopy (FTIR) along with the statistical method principal component analysis (PCA) to identify and discriminate herbal medicines for quality control. Herbal plants have been characterized using FTIR spectroscopy. Characteristic peaks (strong and weak) have been marked for each herbal sample in the fingerprint region (400–2000 cm −1 ). The ratio of the areas of any two marked characteristic peaks was found to be nearly consistent for the same plant from different regions, and thus the present idea suggests an additional discrimination method for herbal medicines. PCA clusters herbal medicines into different groups, clearly showing that this method can adequately discriminate different herbal medicines using FTIR data. Toxic metal contents (Cd, Pb, Cr, and As) have been determined and the results compared with the higher permissible daily intake limit of heavy metals proposed by the World Health Organization (WHO).
---
paper_title: Assessment of Herbal Medicines by Chemometrics - Assisted Interpretation of FTIR Spectra

paper_content:

Pharmacognosical analysis of medicinal herbs remain challenging issues for analytical chemists, as herbs are a complicated system of mixtures. Analytical separation techniques for example high performance liquid chromatography (HPLC), gas chromatography (GC) and mass spectrometry (MS) were among the most popular methods of choice used for quality control of raw material and finished herbal product. The application of infrared (IR) spectroscopy in herbal analysis is still very limited compared to its applications in other areas (food and beverage industry, microbiology, pharmaceutical etc). This article attempts to expand the use of FTIR spectroscopy and at the same time creating interest among prospective researcher in herbal analysis. A case study was conducted by incorporating appropriate chemometric methods (Principal Components Analysis, PCA and Soft Independent Modelling of Class Analogy, SIMCA) as tools for extracting relevant chemical information from the obtained infrared data. The developed method can be used as a quality control tool for rapid authentication from a wide variety of herbal samples.
---
paper_title: Fast discrimination of traditional Chinese medicine according to geographical origins with FTIR spectroscopy and advanced pattern recognition techniques.

paper_content:

Combined with Fourier transform infrared (FTIR) spectroscopy and three kinds of pattern recognition techniques, 53 traditional Chinese medicine danshen samples were rapidly discriminated according to geographical origins. The results showed that it was feasible to discriminate using FTIR spectroscopy ascertained by principal component analysis (PCA). An effective model was built by employing the Soft Independent Modeling of Class Analogy (SIMCA) and PCA, and 82% of the samples were discriminated correctly. Through use of the artificial neural network (ANN)-based back propagation (BP) network, the origins of danshen were completely classified.
---
paper_title: APPLICATION OF NEAR- AND MID-INFRARED SPECTROSCOPY COMBINED WITH CHEMOMETRICS FOR DISCRIMINATION AND AUTHENTICATION OF HERBAL PRODUCTS: A REVIEW -

paper_content:

Herbal medicines along with its preparations have been commonly used in preventive and promotive agents around the world, especially in developing countries. Motivated by economical profits, the high priced value of herbal medicines may be substituted or adulterated with less expensive ones, therefore the authentication methods must be developed to overcome the adulteration practices. Due to its properties as fingerprint analytical techniques, near-infrared (NIR) and mid infrared (MIR) spectroscopy offered fast and reliable techniques for authentication of herbal medicine. The data generated during authentication of herbal medicines were complex and difficult to be interpreted, as a consequence, the statistical approach called with chemometrics has been used to treat data. The objective of present review was to highlight the updates on application of NIR and MIR spectroscopy and chemometrics techniques (discrimination, classification, and quantification) for discrimination and authentication of herbal medicine.
---
paper_title: Fourier transform mid-infrared spectroscopy and chemometrics to identify and discriminate Boletus edulis and Boletus tomentipes mushrooms

paper_content:

ABSTRACT Boletus edulis and Boletus tomentipes are two well-known mushroom species which are widely consumed in Yunnan province due to their high nutritional and medicinal values. Fourier transform mid-infrared spectroscopy can determine exclusive spectra fingerprint of a sample and further analyse its quality when combined with appropriate chemometrics. In this study, identification and discrimination of B. edulis and B. tomentipes mushrooms from different geographical locations were performed based on Fourier transform mid-infrared spectroscopy and chemometrics. Principal component analysis, hierarchical cluster analysis, and partial least squares discriminant analysis allowed us to identify and discriminate mushroom samples depending on their unique metabolic spectral fingerprints. The range of 1800–400 cm−1, which exhibited major characteristics of mushroom samples was selected for next analysis. The unsupervised principal component analysis and hierarchical cluster analysis showed that mushroom samples from different geographical locations could be effectively identified. Furthermore, the supervised partial least squares discriminant analysis method was used to predict unknown mushroom samples successfully based on developed calibration model. In conclusion, these results indicated that Fourier transform mid-infrared technique combined with appropriate chemometrics can be used as an effective and rapid strategy for quality control of B. edulis and B. tomentipes mushrooms with respect to their geographical locations. In addition, this technique also can be applied in other mushroom species for this purpose when coupled with reasonable chemometrics.
---

Title: APPLICATION OF NEAR- AND MID-INFRARED SPECTROSCOPY COMBINED WITH CHEMOMETRICS FOR DISCRIMINATION AND AUTHENTICATION OF HERBAL PRODUCTS: A REVIEW

Section 1: INTRODUCTION
Description 1: Write about the widespread use of herbal medicine, the issues related to adulteration and misuse, and the necessity for authentication methods.

Section 2: DISCRIMINATION AND AUTHENTICATION TESTING
Description 2: Describe the various methods used for the identification, discrimination, and authentication of herbal ingredients, and introduce the targeted and non-targeted analytical approaches.

Section 3: INFRARED SPECTROSCOPY
Description 3: Explain what infrared spectroscopy is, the different regions of IR spectroscopy (NIR, MIR, and FIR), and its application in the analysis of herbal medicines.

Section 4: CHEMOMETRICS
Description 4: Define chemometrics and discuss its role in processing and evaluating the complex data obtained from IR spectroscopy for herbal medicine authentication.

Section 5: AUTHENTICATION OF HERBAL MEDICINE USING NEAR INFRARED SPECTROSCOPY
Description 5: Provide detailed examples and case studies of the use of NIR spectroscopy combined with chemometrics for the authentication of different herbal products.

Section 6: AUTHENTICATION OF HERBAL MEDICINES USING MIR SPECTROSCOPY
Description 6: Discuss the application of MIR spectroscopy in combination with chemometrics for the authentication and classification of various herbal medicines, including relevant case studies.

Section 7: CONCLUSION
Description 7: Summarize the key points discussed in the review, emphasizing the strengths and potential of using NIR and MIR spectroscopies combined with chemometrics for the authentication of herbal products.