[Study on Dendrobium loddigesii Rolfes from different regions and harvest periods by FTIR].

Infrared Spectroscopy (IR) integrated with two dimensional correlation infrared spectroscopy (2DCOS IR) was employed to rapidly discriminate Dendrobium loddigesii Rolfes (DR) from different regions and harvesting periods. The results showed that the IR peaks around 1 035, 1 051, 1 078, 1 156, 1 500, 1 511 and 1 736 cm-1had perceptible differences among DRs from different regions, indicating that different DRs containing remarkable different compositions and contents of polysaccharides, ketones and esters. 2DCOS IR spectra of DRs from Vietnam, Yunnan, Guangxi, Guizhou each had seven, eight, eight, nine auto peaks, respectively; furthermore, DRs from Guagnxi had the strongest peak in 1 220 cm-1, which was distinguish to those of other DRs (980 cm -1). In the IR spectra of DRs from different harvest seasons, the wave number of key peaks in (1 034 approximately1 023)cm- 1, the wave number of minor peaks in (1 6174)cm-1, as well as the presence of peaks in 1 078(1 076, 1 079)cm-1, showed obvious periodic changes with the seasons, which indicated the accumulation of polysaccharides and ketones from DRs displayed an evident periodic variability discipline. The application of FTIR in DRs could facilitate acquiring their growth conditions, composition and content changes, which would be significant in rational exploitations and utilizations of DR

Unveiling ontogenesis of herbal medicine in plant chemical profiles by infrared macro-fingerprinting.

Given that harvesting time has a great impact on the quality of herbal medicine, knowing the ontogenesis in the chemical profile aspect is essential to determine the optimal harvesting season. A high-throughput and versatile approach (herbal infrared macro-fingerprinting) harmonizing with the character of herbal medicine and providing the whole chemical profile (entirety), group analogues (part), and single compounds (major components) is developed to rapidly disclose the variation rule of the full chemical profile of herbal medicine over a growing season without extraction pretreatments, and thus to determine the optimal harvesting period in respect to groups of chemical compounds using Scutellaria baicalensis as a demonstration. IR macro-fingerprints of Scutellaria baicalensis harvested in the same period have a high similarity (> 0.91) despite small variations, suggesting that IR macro-fingerprinting can faithfully reflect the spectacle of "disordered order" in nature. From Year-1 spring to Year-3 autumn, general contents (%, w/w) of total flavonoids fluctuate up and down with a maximum value in Year-2 spring, and that of saccharides is relatively stable except for the attenuation from Year-2 autumn to Year-3 spring. From Year-1 autumn to Year-2 spring, flavonoid aglycones initially produced in Scutellaria baicalensis are extensively transformed to responding flavonoid glycosides. From Year-2 spring to Year-3 autumn, flavonoid glycosides are converted back to their corresponding aglycones. The best seasons for collecting Scutellaria baicalensis with a high content of flavonoid glycosides and aglycones would be Year-2 spring and Year-3 spring, respectively.

[Analysis and identification of Geranium by two-dimensional correlation infrared spectroscopy].

Tri-step infrared spectroscopy (Fourier transform infrared spectroscopy (FTIR) combined with second derivative spectra and two-dimensional correlation infrared spectroscopy (2D-COS)) was employed to identify and analyze the main components of Heilongjiang (HLJG), Jilin (JLG), Liaoning (LNG) genuine Herba Geranium. The emergence of several characteristic absorption peaks of tannins including 1 730 and 1 337 cm(-1) and peaks around 1 618 and 1 318 cm(-1) belonging to calcium oxalate suggested that Herba Geranii contained tannins and calcium oxalate. Differences near 1 370 and 1 230 cm(-1) were found among the three Herba Geranii. In light of second derivative spectra, four more peaks of tannin components around 1 509, 1 204, 764 and 763 cm(-1) and evident differences around C=O stretching bands (1 750-1 600 cm(-1)) were observed. By 2D-COS spectra with further improved resolution, the three genuine Geraniums were visually distinguished due to their significant differences in auto-peak profile. HLJG has 7 auto peaks with a strongest peak around 1 621 cm(-1), while JLG and LNG both have only 4 auto peaks with a strongest peak around 1 580 and 1 659 cm(-1), respectively. It was demonstrated that the Tri-step infrared spectroscopy was successfully applied to fast analyze and identify genuine Geraniums from different geographical regions and subsequently would be applicable to the study of Chinese medicinal resources and quality standards.

[Discrimination of eleven genera of Chinese herbs in Geraniaceae by FTIR spectroscopy and clustering analysis].

A fast identification method of eleven genera of Chinese herbs in Geraniaceae was developed by the combination of Fourier transform infrared spectroscopy with clustering analysis. FTIR spectroscopy was employed to identify and analyze eleven genera of Chinese herbs in Geraniaceae. On the basis of a principal component analysis (PCA) model, three genera of Chinese herbs were rapidly classified by using the method of SIMCA clustering analysis. These samples could be successfully classified by SIMCA. Recognition rate and rejection rate reached up to 98%. The accuracy of clustering reached up to 91% during blind sample testing. It is concluded that in combination with clustering analysis, FTIR method provides an effective way to rapidly evaluate Chinese herbs in Geraniaceae.

[Analysis of Spirulina powder by Fourier transform infrared spectroscopy and calculation of protein content].

Spirulina, Spirulina powder and dextrin standard were analyzed and identified by Infrared (IR) spectroscopy. The main components, protein (1 657 and 1 537 cm(-1)) and carbohydrate (1 069 and 1054 cm(-1)), had distinct fingerprint characteristics of IR spectra. By comparing the IR spectra of Spirulina, Spirulina powder and dextrin standard, the dominant nutrition in Spirulina powder was identified as protein and carbohydrate. The dominant accessory added in Spirulina powder was dextrin. Comparing the IR spectra of Spirulina powder from 28 different factories and figuring out the correlation provides the information about the amount of accessory. A standard curve of the ratio of absorption peak intensities to protein content was constructed to accurately determine the amount of protein in Spirulina powder.

Innovative Approaches and Advances for Hair Follicle Regeneration.

Pathological hair loss (also known as alopecia) and shortage of hair follicle (HF) donors have posed an urgent requirement for HF regeneration. With the revelation of mechanisms in tissue engineering, the proliferation of HFs in vitro has achieved more promising trust for the treatments of alopecia and other skin impairments. Theoretically, HF organoids have great potential to develop into native HFs and attachments such as sweat glands after transplantation. However, since the rich extracellular matrix (ECM) deficiency, the induction characteristics of skin-derived cells gradually fade away along with their trichogenic capacity after continuous cell passaging in vitro. Therefore, ECM-mimicking support is an essential prelude before HF transplantation is implemented. This review summarizes the status of providing various epidermal and dermal cells with a three-dimensional (3D) scaffold to support the cell homeostasis and better mimic in vivo environments for the sake of HF regeneration. HF-relevant cells including dermal papilla cells (DPCs), hair follicle stem cells (HFSCs), and mesenchymal stem cells (MSCs) are able to be induced to form HF organoids in the vitro culture system. The niche microenvironment simulated by different forms of biomaterial scaffold can offer the cells a network of ordered growth environment to alleviate inductivity loss and promote the expression of functional proteins. The scaffolds often play the role of ECM substrates and bring about epithelial-mesenchymal interaction (EMI) through coculture to ensure the functional preservation of HF cells during in vitro passage. Functional HF organoids can be formed either before or after transplantation into the dermis layer. Here, we review and emphasize the importance of 3D culture in HF regeneration in vitro. Finally, the latest progress in treatment trials and critical analysis of the properties and benefits of different emerging biomaterials for HF regeneration along with the main challenges and prospects of HF regenerative approaches are discussed.

Direct Identification and Quantitation of Protein Peptide Powders Based on Multi-Molecular Infrared Spectroscopy and Multivariate Data Fusion.

Given that protein peptide powders (PPPs) from different biological sources were inherited with diverse healthcare functions, which aroused adulteration of PPPs. A high-throughput and rapid methodology, united multi-molecular infrared (MM-IR) spectroscopy with data fusion, could determine the types and component content of PPPs from seven sources as examples. The chemical fingerprints of PPPs were thoroughly interpreted by tri-step infrared (IR) spectroscopy, and the defined spectral fingerprint region of protein peptide, total sugar, and fat was 3600-950 cm-1, which constituted MIR finger-print region. Moreover, the mid-level data fusion model was of great applicability in qualitative analysis, in which the F1-score reached 1 and the total accuracy was 100%, and a robust quantitative model was established with excellent predictive capacity (Rp: 0.9935, RMSEP: 1.288, and RPD: 7.97). MM-IR coordinated data fusion strategies to achieve high-throughput, multi-dimensional analysis of PPPs with better accuracy and robustness which meant a significant potential for the comprehensive analysis of other powders in food as well.

[Study on extracts of active substances from larch bark by FTIR spectroscopy].

The present study is to compare and analyze extracts of active substances from larch bark using ultrasonic wave quickly and undamagedly via Fourier transform infrared spectroscopy, second derivative IR spectroscopy and two dimensional spectroscopy. In the spectra of active substances from larch bark, there are four main components as the structural unit, and (+)-catechin, (-)-epicatechin, gallic acid and vitisinol represented a series of poly polyphenolic compounds. Furthermore the linkage between unit in proanthocyanidins dimmers was confirmed at position C(4)-C(8). Through observing the second derivative IR spectra of active substances from larch bark, the absorption peaks, 1 631, 1 561 and 1 469 cm(-1) of active substances moved to the smaller wave number direction, while 1 606, 1 385, 1 285 and 1 157 cm(-1) of active substances moved to the bigger wave number direction, and the intensity of characteristic peaks can represent the content of corresponding compound. In the two dimensional spectra, the active substances from larch bark have five automatic peaks in 1 345-1 675 cm(-1). The authors developed the new method to analyse and evaluate the active substances from larch bark successfully.

Direct authentication and composition quantitation of red wines based on Tri-step infrared spectroscopy and multivariate data fusion.

A robust data fusion strategy integrating Tri-step infrared spectroscopy (IR) with electronic nose (E-nose) was established for rapid qualitative authentication and quantitative evaluation of red wines using Cabernet Sauvignon as an example. The chemical fingerprints of four types of wines were thoroughly interpreted by Tri-step IR, and the defined spectral fingerprint region of alcohol and sugar was 1200-950 cm-1. The wine types were authenticated by IR-based principal component analysis (PCA). Furthermore, ten quantitative models by partial least squares (PLS) were built to evaluate alcohol and total sugar contents. In particular, the model based on the fusion datasets of spectral fingerprint region and E-nose was superior to the others, in which RMSEP reduced by 47.95% (alcohol) and 79.90% (total sugar), rp increased by 11.95% and 43.47%, and RPD >3.0. The developed methodology would be applicable for mass screening and rapid multi-chemical-component quantification of wines in a more comprehensive and efficient manner.

Taste compounds generation and variation of broth in pork meat braised processing by chemical analysis and an electronic tongue system.

The aim was to unveil the generation and variation rule of the main taste components in braised broth for 10 quantitative repeated braising cycles. The major taste compounds of three groups (MS, broth cooked with meat and spices; M, broth cooked with meat; and S, broth cooked with spices) were systematically analyzed by the state-of-art chromatography and electronic sensory technology. As braising cycles progressed, contents of free 5'-nucleotides and amino acids were increased in MS and M, while those nucleotides were not detected in S. A significant discrimination of taste in MS and M was revealed by electronic tongue evaluation during the process. As the formation rates (FR) of taste compounds and the transformation rates (TR) of taste compounds to volatile compounds were mainly accounting for the generation and variation of flavor in broth, a hypothesis was proposed to illustrate the whole variation of taste compounds in the process integrally that the ratio of FR/TR dividing the process into three stages, Degradation, Balance, and Accumulation. PRACTICAL APPLICATIONS: The traditional braising process and formula are empirical and extensive, which impede the increase in meat products output. Nowadays, the industry of braising products is facing a problem of standardization and quality control, and needs to carry out scientific and quantitative process improvement efficiently. Therefore, the developed comprehensive approach demonstrates great potential for braised meat broth flavor monitoring and quality control in an objective and holistic manner. It provides data support and new ideas of technology development for quality control in the process of meat braising.

[Analysis of alcoholic extracts of Cistanche deserticola by tri-step identification of Fourier transform infrared spectroscopy].

Tri-step identification of Fourier transform infrared spectroscopy (FTIR) integrated with second derivative spectroscopy and two dimensional correlation infrared spectroscopy (2D-IR) were applied to analyze and evaluate the alcoholic extracts and corresponding residues of cistanche deserticola from the surface to what lies behind. It was found that active compounds including phenylethanoid glycosides were enriched effectively after alcoholic extraction and the extract by using 70% of alcohol had the highest concentration compared to the others. The technique of the tri-step identification holistically disclosed the profile of active compounds in cistanche deserticola extracted by a series of concentrations of ethanol and validated the rationality of the traditional alcoholic extraction method. It not only could be used in monitoring the process of the alcoholic extraction and the compositions of the extracts and residues, discriminating micro-differences among them, but also could provide a macroscopic guidance for medicinal and pharmacological studies.

[Analysis of different parts of scorpio by Fourier transform infrared spectroscopy].

Fourier transform infrared (FTIR) spectroscopy and second derivative IR spectroscopy were applied to analyze and evaluate different parts of Scorpio. The second derivative IR spectra show clear differences while the origin spectra are quite similar. It was found that proteins are the dominant components in each part and the tail has distinct proteins compared to the others; fats are mainly stored in the trunk; sulfates are ubiquitous in all parts. Interestingly, the back part of the trunk of degenerative Scorpio contains some purine. It was demonstrated that FTIR spectroscopy integrated with second derivative IR spectroscopy not only can offer a fast, comprehensive and objective methodology for analyzing and evaluating the micro-differences among the various parts of same medicinal materials, but also can provide a rational guidance for medicinal and pharmacological studies.

Direct qualitative and quantitative determination methodology for massive screening of DON in wheat flour based on multi-molecular infrared spectroscopy (MM-IR) with 2T-2DCOS.

Deoxynivalenol (DON) contamination in wheat flour induces a number of adverse health effects to consumers and livestock, even at very low concentrations. Direct detection methods for massive screening of DON in wheat flour is still lacking. A new methodology integrating multi-molecular infrared spectroscopy (MM-IR) with two-trace two-dimensional correlation spectroscopy (2T-2DCOS) was developed for in-situ qualitative and quantitative determination of DON in wheat flour as a whole. Typical spectral variation of wheat flour samples with diverse concentration of DON were stepwise characterized by MM-IR and tiny spectral profile differences resulting from concentration variation of DON were visually disclosed by 2T-2DCOS. Based on the obtained key spectral features of DON, 180 of wheat flour samples with DON higher and lower than 1.00 mg/kg were undoubtedly classified by Principal Component Analysis (PCA) and Support Vector Machines (SVM) with an accuracy rate up to 100% (for Second derivative spectra consisted of selected bands, SD-SS). Furthermore, a robust quantitative prediction model was established based on partial least squares (PLS) of SD-SS (Rc: 0.998, RMSEC: 0.135; Rp: 0.968, RMSEP: 0.421), and its excellent predictive capacity of model was validated by both residual prediction deviation (RPD) value of 3.2 and t-test. It was demonstrated that the developed methodology was applicable for screening and quantitative detection of DON in wheat flour based on the novel correlation analysis methods (SD-2DCOS-IR and 2T-2DCOS-IR) with chemometrics tools, which could be utilized both at laboratory and industrial level for quality control purposes of a large wheat flour sample set.

Direct identification and quantitation of fluorescent whitening agent in wheat flour based on multi-molecular infrared (MM-IR) spectroscopy and stereomicroscopy.

Fluorescent brighteners, illegally used to whitening wheat flour, are detrimental to people health. The aim was to establish a rapid and direct method to identify and quantify fluorescent whitening agent OB-1 (FWA OB-1) in wheat flour by using multi-molecular infrared (MM-IR) spectroscopy combined with stereomicroscopy. Characteristic peak profile of FWA OB-1 used as a judgment basis was spatially revealed by stereomicroscopy with group-peak matching of MM-IR at 1614 cm-1, 1501 cm-1 and 893 cm-1 and were further unveiled by the second derivative infrared spectroscopy (SD-IR) and its two-dimensional correlation infrared (SD-2DCOS IR) spectroscopy for higher resolution, and were validated by high-performance liquid chromatography (HPLC). Moreover, a quantitative prediction model based on IR spectra was established by partial least squares 1 (PLS1) (R2, 98.361; SEE, 5.032; SEP, 5.581). The developed method was applicable for rapid and direct analysis of FWA OB-1 (low to 10 ppm) in flour with relative standard deviation (RSD) of 5%. The capabilities of MM-IR with spectral qualitative and quantitative analysis would be applicable to direct identification and quantitation of fluorescent whitening agents or other IR-active compounds in powder objects.

Brackish water improves the taste quality in meat of adult male Eriocheir sinensis during the postharvest temporary rearing.

We investigated the effect of temporary rearing in brackish water on the taste quality in meat of crab cooked. The main salinity-responsive factors included 5'-nucleotides and free amino acids (FAAs) in crab meat that were identified using tri-step infrared spectroscopy. Compared to the fresh water group, the contents of 5'-adenosine monophosphate and 5'-inosine monophosphate in the brackish water group significantly increased in the 2nd week and decreased in the 6th week, respectively. The contribution ratio of umami FAAs increased from 8.1 to 13.5% in the 4th week in the brackish water group, showing maximum value of equivalent umami concentration. Moreover, Ca2+ and Cl- contents significantly increased in the 4th and 6th weeks, respectively (P < 0.05). Infrared spectroscopy was an effective method to identify the taste components. With respect to the taste quality, four weeks were determined as the best period for temporary rearing of the crab in brackish water.

Micro-nano particle formation and transformation mechanisms of broth in meat braised processing.

The formation and transformation mechanisms of micro-nano particles (MNPs) in broth during meat braising were systematically investigated through a sophisticated controlled process. Dynamic changes in the morphology, composition and spatial distribution of MNPs were comprehensively characterized, and subsequently the mechanisms were visually uncovered from microcosmic-spatial perspectives. MNPs formed as circular-shape colloidal systems with an aggrandizing tendency for particle number and size and gradually stabilize eventually. Specifically, the major MNPs gradually increased the size from <400 nm to ~1500 nm and accumulated triglycerides and glycoconjugates resulting from lipid oxidation, Maillard reaction, etc. Continuous formation of MNPs in broth progressively facilitated the spatial coalescence and self-assembly of free substances driven by intermolecular interactions, and consequently principal nutrients and flavor compounds further accumulated in the MNPs by the braising process. Hence, this work not only revealed the MNP formation and transformation mechanisms but offered a foundation for investigating MNP-dependent effect on broth flavor.

Integral characterization of normal and alopecic hair at different degeneration stages by in-situ visible and chemical imaging.

Direct exploration to differences between normal hair (NH) and alopecic hair (AH) at different degeneration stages is still lacking. To reveal compositional and structural variation of AH with reference to NH internally and externally, infrared spectroscopic imaging combined with scanning electron microscopy was applied to investigate integral changes of hair chemical profiles and surface texture structures, and infrared macro-fingerprinting analysis revealed detailed chemical compositions of NH and AH. Results showed that AH had excessive irregular laminated structures compared to NH, leading to a lower weight bearing capacity. Spatial distributions of lipids, phosphates, lipoproteins and phospholipids in hair transverse sections showed that their infrared absorptions were intensified and gradually centralized to medulla with average variable-areas increasing upto 2.3 folds (lipoproteins area changed from 13% in NH to 30% in AH)as the alopecia progressed. Extracted pixel spectra from the chemical images showed different fingerprint characteristics in 1075-1120 cm-1. Specifically, compared to NH, AH showed red shift of phosphate peaks, indicating the occurrence of phosphates transformation. In this study, in-situ visible and infrared chemical imaging directly revealed more irregular laminated scalps with decreasing weight bearing capacity and increasing distributive areas expanding to medulla of key components (phosphates, phospholipids, etc.) that were relevant to alopecia development from NH to AH, and offered a fast, eco-friendly and effective method for hair research.

Integrated recognition and quantitative detection of starch in surimi by infrared spectroscopy and spectroscopic imaging.

Surimi products have become increasingly-consumed food with prominent characteristics of high nutrition and convenience and its supply falls short of demand. However, due to exhausted fishery resource in recent years, surimi adulteration, such as addition of plant proteins, starch and other animal origin meat, is becoming serious, so recognition of these exogenous substances has become an urgent issue. In this study, Fourier transform infrared spectroscopy (FT-IR) combined with infrared spectroscopic imaging could distinguish heterogeneity in surimi qualitatively and quantitatively and obtain integral chemical images so that spatial distribution of each component in surimi could be visually displayed, thus a rapid recognition method and a prediction model were developed. The different starch contents in surimi had been primarily identified through intensity change of infrared absorption peaks at 1045cm-1 and 988cm-1, specifically with peak shifts to 1041cm-1 and to 992cm-1, respectively. In infrared imaging analysis, principal components (PCs) were separated and one key PC was confirmed as starch by characteristic peaks comparison at 1147cm-1, 1075cm-1, 997cm-1 and 930cm-1. Meanwhile, an established statistic model could predict starch content in surimi correctly with a reliable correlation coefficient (R=0.9856) and root mean square error of prediction (RMSEP=5.64). Therefore, FT-IR combined with infrared spectroscopic imaging could be applicable to integrally recognize and quantitatively detect starch in surimi.

Geographical origin traceability of Cabernet Sauvignon wines based on Infrared fingerprint technology combined with chemometrics.

Mid-infrared (MIR) and near-infrared (NIR) spectroscopy combined with chemometrics were explored to classify Cabernet Sauvignon wines from different countries (Australia, Chile and China). Commercial wines (n = 540) were scanned in transmission mode using MIR and NIR, and their characteristic fingerprint bands were extracted at 1750-1000 cm-1 and 4555-4353 cm-1. Through the identification system of Tri-step infrared spectroscopy, the correlation between macroscopic chemical fingerprints and geographical regions was explored more deeply. Furthermore, Principal component analysis (PCA), soft independent modelling of class analogy (SIMCA) and discriminant analysis (DA) based on MIR and NIR spectra were used to visualize or discriminate differences between samples and to realize geographical origin traceability of Cabernet Sauvignon wines. Through "external test set (n = 157)" validation, SIMCA models correctly classified 97%, 97% and 92% of Australian, Chilean and Chinese Cabernet Sauvignon wines, while the DA models correctly classified 86%, 85% and 77%, respectively. Based on unique digital fingerprints of spectroscopy (FT-MIR and FT-NIR) associated with chemometrics, geographical origin traceability was achieved in a more comprehensive, effective and rapid manner. The developed database models based on IR fingerprint spectroscopy with chemometrics could provide scientific basis and reference for geographical origin traceability of Cabernet Sauvignon wines (Australia, Chile and China).

Mechanism Based Quality Control (MBQC) of Herbal Products: A Case Study YIV-906 (PHY906).

YIV-906 (PHY906), a four-herb Chinese medicine formulation, is inspired by an 1800 year-old Chinese formulation called Huang Qin Tang which is traditionally used to treat gastrointestinal (GI) symptoms. In animal studies, it could enhance anti-tumor activity of different classes of anticancer agents and promote faster recovery of the damaged intestines following irinotecan or radiation treatment. Several clinical studies have shown that YIV-906 had the potential to increase the therapeutic index of cancer treatments (chemotherapy, radiation) by prolonging life and improving patient quality of life. Results of animal studies demonstrated five clinical batches of YIV-906 had very similar in vivo activities (protection of body weight loss induced by CPT11 and enhancement of anti-tumor activity of CPT11) while four batches of commercial-made Huang Qin Tang, HQT had no or lower in vivo activities. Two quality control platforms were used to correlate the biological activity between YIV906 and HQT. Chemical profiles (using analysis of 77 peaks intensities) obtained from LC-MS could not be used to differentiate YIV-906 from commercial Huang Qin Tang. A mechanism based quality control (MBQC) platform, comprising 18 luciferase reporter cell lines and two enzymatic assays based on the mechanism action of YIV-906, could be used to differentiate YIV-906 from commercial Huang Qin Tang. Results of MBQC could be matched to their in vivo activities on irinotecan. In conclusion, the quality control of an herbal product should be dependent on its pharmacological usage. For its specific usage appropriate biological assays based on its mechanism action should be developed for QC. Chemical fingerprints comparison approach has limitations unless irrelevant chemicals have been filtered out. Additionally, using a similarity index is only useful when relevant information is used. A MBQC platform should also be applied on other herbal products.