Developing an Algorithm for Discriminating Oral Cancerous and Normal Tissues Using Raman Spectroscopy

The aim of this study was to investigate the clinical potential of Raman spectroscopy (RS) in detecting oral squamous cell carcinoma (OSCC) in tumor and healthy tissues in surgical resection specimens during surgery. Raman experiments were performed on cryopreserved specimens from patients with OSCC. Univariate and multivariate analysis was performed based on the fingerprint region (700–1800 cm−1) of the Raman spectra. One hundred thirty-one ex-vivo Raman experiments were performed on 131 surgical resection specimens obtained from 67 patients. The principal component analysis (PCA) and partial least square (PLS) methods with linear discriminant analysis (LDA) were applied on an independent validation dataset. Both models were able to differentiate between the tissue types, but PLS–LDA showed 100% accuracy, sensitivity, and specificity. In this study, Raman measurements of fresh resection tissue specimens demonstrated that OSCC had significantly higher nucleic acid, protein, and several amino acid contents than adjacent healthy tissues. The specific spectral information obtained in this study can be used to develop an in vivo Raman spectroscopic method for the tumor-free resection boundary during surgery.

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A fast and low-cost approach to quality control of alcohol-based hand sanitizer using portable near infrared spectrometer and chemometrics

Journal of Near Infrared Spectroscopy ◽

10.1177/0967033520987315 ◽

2021 ◽

pp. 096703352098731

Author(s):

Adenilton C da Silva ◽

Lívia PD Ribeiro ◽

Ruth MB Vidal ◽

Wladiana O Matos ◽

Gisele S Lopes

Keyword(s):

Quality Control ◽

Discriminant Analysis ◽

Near Infrared ◽

Nir Spectroscopy ◽

Principal Component ◽

Partial Least Square ◽

Least Square ◽

Chemical Components ◽

Linear Discriminant ◽

Hand Sanitizer

The use of alcohol-based hand sanitizers is recommended as one of several strategies to minimize contamination and spread of the COVID-19 disease. Current reports suggest that the virucidal potential of ethanol occurs at concentrations close to 70%. Traditional methods of verifying the ethanol concentration in such products invite potential errors due to the viscosity of chemical components or may be prohibitively expensive to undertake in large demand. Near infrared (NIR) spectroscopy and chemometrics have already been used for the determination of ethanol in other matrices and present an alternative fast and reliable approach to quality control of alcohol-based hand sanitizers. In this study, a portable NIR spectrometer combined with classification chemometric tools, i.e., partial least square discriminant analysis (PLS–DA) and linear discriminant analysis with successive algorithm projection (SPA–LDA) were used to construct models to identify conforming and non-conforming commercial and laboratory synthesized hand sanitizer samples. Principal component analysis (PCA) was applied in an exploratory data study. Three principal components accounted for 99% of data variance and demonstrate clustering of conforming and non-conforming samples. The PLS–DA and SPA–LDA classification models presented 77 and 100% of accuracy in cross/internal validation respectively and 100% of accuracy in the classification of test samples. A total of 43% commercial samples evaluated using the PLS–DA and SPA–LDA presented ethanol content non-conforming for hand sanitizer gel. These results indicate that use of NIR spectroscopy and chemometrics is a promising strategy, yielding a method that is fast, portable, and reliable for discrimination of alcohol-based hand sanitizers with respect to conforming and non-conforming ethanol concentrations.

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Global metabolomic and lipidomic analysis reveals the potential mechanisms of hemolysis effect of Ophiopogonin D and Ophiopogonin D' in vivo

Chinese Medicine ◽

10.1186/s13020-020-00412-z ◽

2021 ◽

Vol 16 (1) ◽

Author(s):

Huan-Hua Xu ◽

Zhen-Hong Jiang ◽

Cong-Shu Huang ◽

Yu-Ting Sun ◽

Long-Long Xu ◽

...

Keyword(s):

Chemical Properties ◽

Principal Component ◽

Partial Least Square ◽

Least Square ◽

Practical Significance ◽

Plasma Metabolites ◽

Active Components ◽

The Difference

Abstract Background OPD and OPD' are the two main active components of Ophiopogon japonicas in Shenmai injection (SMI). Being isomers of each other, they are supposed to have similar pharmacological activities, but the actual situation is complicated. The difference of hemolytic behavior between OPD and OPD' in vivo and in vitro was discovered and reported by our group for the first time. In vitro, only OPD' showed hemolysis reaction, while in vivo, both OPD and OPD' caused hemolysis. In vitro, the primary cause of hemolysis has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD'. In vivo, although there is a possible explanation for this phenomenon, the one is that OPD is bio-transformed into OPD' or its analogues in vivo, the other one is that both OPD and OPD' were metabolized into more activated forms for hemolysis. However, the mechanism of hemolysis in vivo is still unclear, especially the existing literature are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. Therefore, the study of hemolysis of OPD and OPD' in vivo is of great practical significance in response to the increase of adverse events of SMI. Methods Aiming at the hemolysis in vivo, this manuscript adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD- and OPD'-treated rats. Metabolomics and lipidomics analyses were performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometers (MS) and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids. Results Both OPD and OPD' groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD' were closely related to the interference of phospholipid metabolism. Conclusions This study provided a comprehensive description of metabolomics and lipidomics changes between OPD- and OPD'-treated rats, it would add to the knowledge base of the field, which also provided scientific guidance for the subsequent mechanism research. However, the underlying mechanism require further research.

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CHEMOMETRICS ASSISTED SPECTROSCOPIC METHOD DEVELOPMENT AND VALIDATION FOR SIMULTANEOUS DETERMINATION OF SOFOSBUVIR AND DACLATASVIR DIHYDROCHLORIDE IN TABLET FORMULATION

INDIAN DRUGS ◽

10.53879/id.57.03.12273 ◽

2020 ◽

Vol 57 (03) ◽

pp. 37-46

Author(s):

Sapna M Rathod ◽

Paresh U Patel

Keyword(s):

Method Development ◽

Spectroscopic Method ◽

Principal Component ◽

Tablet Formulation ◽

Partial Least Square ◽

Least Square ◽

Simultaneous Estimation ◽

Mixed Solution ◽

Chemometric Methods ◽

Validation Set

Four chemometric methods, namely Classical Least Square (CLS), Inverse Least Square (ILS), Partial Least Square (PLS) and Principal Component Regression (PCR), were developed for the simultaneous estimation of sofosbuvir and daclatasvir dihydrochloride in tablet formulation. Full factorial design was used to construct calibration set as well as validation set. Twenty five mixed solutions were prepared for calibration set and sixteen mixed solution of drugs were prepared for validation set. The absorbance of all prepared solutions was measured in the range of 230 nm to 335 nm at 16 wavelength points at an interval of 7 nm. Linearity was observed in the range of 10 – 90 µg/mL for sofosbuvir and 4 - 20 µg/mL for daclatasvir dihydrochloride. The developed chemometric methods were validated in terms of precision and accuracy as per ICH guidelines. The developed methods can be applied for the routine quantitative analysis of formulation.

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Global Metabolomic and Lipidomic Analysis Reveals the Potential Mechanisms of Hemolysis Effect of Ophiopogonin D and Ophiopogonin D’ in vivo

10.21203/rs.3.rs-56883/v2 ◽

2020 ◽

Author(s):

Xu Huan-Hua ◽

Zhen-Hong Jiang ◽

Cong-Shu Huang ◽

Yu-Ting Sun ◽

Long-Long Xu ◽

...

Keyword(s):

Principal Component ◽

Phospholipid Metabolism ◽

Partial Least Square ◽

Least Square ◽

Practical Significance ◽

Plasma Metabolites ◽

Active Components ◽

The Difference

Abstract Background: OPD and OPD' are the two main active components of Ophiopogon japonicas in Shenmai injection (SMI). Being isomers of each other, they are supposed to have similar pharmacological activities, but the actual situation is complicated. The difference of hemolytic behavior between OPD and OPD' in vivo and in vitro was discovered and reported by our group for the first time. In vitro, only OPD' showed hemolysis reaction, while in vivo, both OPD and OPD' caused hemolysis. The primary cause of hemolysis in vitro has been confirmed to be related to the difference between physical and chemical properties of OPD and OPD', but the mechanism of hemolysis in vivo is still unclear, especially the existing research are still difficult to explain why OPD shows the inconsistent hemolysis behavior in vivo and in vitro. Therefore, the study of hemolysis of OPD and OPD' in vivo is of great practical significance in response to the increase of adverse events of SMI.Methods: Aiming at the hemolysis in vivo, this manuscript adopted untargeted metabolomics and lipidomics technology to preliminarily explore the changes of plasma metabolites and lipids of OPD- and OPD'-treated rats. Metabolomics and lipidomics analyses were performed on ultra-high performance liquid chromatography (UPLC) system tandem with different mass spectrometers (MS) and different columns respectively. Multivariate statistical approaches such as principal component analysis (PCA) and orthogonal partial least square-discriminant analysis (OPLS-DA) were applied to screen the differential metabolites and lipids.Results: Both OPD and OPD' groups experienced hemolysis, Changes in endogenous differential metabolites and differential lipids, enrichment of differential metabolic pathways, and correlation analysis of differential metabolites and lipids all indicated that the causes of hemolysis by OPD and OPD' were closely related to the interference of phospholipid metabolism.Conclusions: This study confirmed that interference of phospholipid metabolism was the main cause of hemolysis of OPD and OPD'. This study provided a comprehensive description of metabolome and lipidomic changes under the condition of hemolysis which caused by OPD and OPD'. It can also provide clues for research on the hemolysis mechanism of traditional Chinese medicine.

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Chemometrics-Assisted Monitoring in Raman Spectroscopy for the Biodegradation Process of an Aqueous Polyfluoroalkyl Ether from a Fire-Fighting Foam in an Environmental Matrix

10.20944/preprints201911.0079.v1 ◽

2019 ◽

Author(s):

Mario Marchetti ◽

Marc Offroy ◽

Ferroudja Abdat ◽

Philippe Branchu ◽

Patrice Bourson ◽

...

Keyword(s):

Raman Spectroscopy ◽

Principal Component ◽

Partial Least Square ◽

Fire Fighting ◽

Least Square ◽

Experimental Procedure ◽

Raman Spectroscopic ◽

Spectroscopic Monitoring ◽

In Fire ◽

Kinetics Of

Surfactants based on polyfluoroalky ethers are commonly used in fire-fighting foams on airport platforms, including for training sessions. Because of their persistence into the environment, their toxicity and their bioaccumulation, abnormal amounts can be found in ground and surface water following operations of airport platforms. As many other anthropogenic organic compounds, some concerns raised about their biodegradation. That is why the OECD 301 F protocol was implemented to appreciate the oxygen consumption during the biodegradation of a commercial fire-fighting foam. However, a Raman spectroscopic monitoring of the process was also attached to this experimental procedure to evaluate to what extent a polyfluoroalkyl ether disappeared from the environmental matrix. The relevance of our approach is to use chemometrics, including the Principal Component Analysis (PCA) and the Partial Least Square (PLS), in order to monitor the kinetics of the biodegradation reaction of one fire-fighting foam, Tridol S3B, containing a polyfluoroalkyl ether. This study provided a better appreciation of the partial biodegradation of some polyfluoroalkyl ethers by coupling Raman spectroscopy and chemometrics. This will ultimately facilitates the design of a future purification and remediation devices for the airport platforms.

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RAMAN SPECTROSCOPIC STUDY ON PREDICTION OF TREATMENT RESPONSE IN CERVICAL CANCERS

Journal of Innovative Optical Health Sciences ◽

10.1142/s1793545813500144 ◽

2013 ◽

Vol 06 (02) ◽

pp. 1350014 ◽

Cited By ~ 8

Author(s):

S. RUBINA ◽

M. S. VIDYASAGAR ◽

C. MURALI KRISHNA

Keyword(s):

Raman Spectroscopy ◽

Tumor Response ◽

Locally Advanced ◽

Principal Component ◽

Diagnostic Tools ◽

Spectroscopic Techniques ◽

Predictive Tool ◽

Linear Discriminant ◽

Cervical Cancers

Concurrent chemoradiotherapy (CCRT) is the choice of treatment for locally advanced cervical cancers; however, tumors exhibit diverse response to treatment. Early prediction of tumor response leads to individualizing treatment regimen. Response evaluation criteria in solid tumors (RECIST), the current modality of tumor response assessment, is often subjective and carried out at the first visit after treatment, which is about four months. Hence, there is a need for better predictive tool for radioresponse. Optical spectroscopic techniques, sensitive to molecular alteration, are being pursued as potential diagnostic tools. Present pilot study aims to explore the fiber-optic-based Raman spectroscopy approach in prediction of tumor response to CCRT, before taking up extensive in vivo studies. Ex vivo Raman spectra were acquired from biopsies collected from 11 normal (148 spectra), 16 tumor (201 spectra) and 13 complete response (151 CR spectra), one partial response (8 PR spectra) and one nonresponder (8 NR spectra) subjects. Data was analyzed using principal component linear discriminant analysis (PC-LDA) followed by leave-one-out cross-validation (LOO-CV). Findings suggest that normal tissues can be efficiently classified from both pre- and post-treated tumor biopsies, while there is an overlap between pre- and post-CCRT tumor tissues. Spectra of CR, PR and NR tissues were subjected to principal component analysis (PCA) and a tendency of classification was observed, corroborating previous studies. Thus, this study further supports the feasibility of Raman spectroscopy in prediction of tumor radioresponse and prospective noninvasive in vivo applications.

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The feasibility of multimodal fiber optic spectroscopy analysis in bladder cancer detection, grading, and staging

Urologia Journal ◽

10.1177/03915603211007018 ◽

2021 ◽

pp. 039156032110070

Author(s):

Simone Morselli ◽

Enrico Baria ◽

Riccardo Cicchi ◽

Andrea Liaci ◽

Arcangelo Sebastianelli ◽

...

Keyword(s):

Bladder Cancer ◽

Fiber Optic ◽

Ex Vivo ◽

Principal Component ◽

Classification Algorithm ◽

Low Grade ◽

Label Free ◽

Linear Discriminant ◽

Cancer Management

Objective: To prove the feasibility of Multimodal Fiber Optic Spectroscopy (MFOS) analysis in bladder cancer (BCa) detection, grading, and staging. Materials and methods: Bladder specimens from patients underwent TURBT or TURP were recorded and analyzed with MFOS within 30 min from excision. In detail, our MFOS combined fluorescence, Raman spectroscopy, and diffuse reflectance. We used these optical techniques to collect spectra from bladder biopsies, then we compared the obtained results to gold standard pathological analysis. Finally, we developed a classification algorithm based on principal component analysis-linear discriminant analysis. Results: A total of 169 specimens were collected and analyzed from 114 patients, 40 (23.7%) healthy (from TURP), and 129 (76.3%) with BCa. BCa specimens were divided according to their grade—34 (26.4%) low grade (LG) and 95 (73.6%) high grade (HG) BCa—and stage—64 (49.6%) Ta, 45 (34.9%) T1, and 20 (15.5%) T2. MFOS-based classification algorithm correctly discriminated healthy versus BCa with 90% accuracy, HG versus LG with 83% accuracy. Furthermore, it assessed tumor stage with 75% accuracy for Ta versus T1, 85% for T1 versus T2, and 86% for Ta versus T2. Conclusions: Our preliminary results suggest that MFOS could be a reliable, fast, and label-free tool for BCa assessment, providing also grading and staging information. This technique could be applied in future for in vivo inspection as well as of ex vivo tissue biopsies. Thus, MFOS might improve urothelial cancer management. Further studies are required.

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Raman Spectral Analysis for Quality Determination of Grignard Reagent

Applied Sciences ◽

10.3390/app10103545 ◽

2020 ◽

Vol 10 (10) ◽

pp. 3545

Author(s):

Rahul Joshi ◽

Ritu Joshi ◽

Changyeun Mo ◽

Mohammad Akbar Faqeerzada ◽

Hanim Z. Amanah ◽

...

Keyword(s):

Raman Spectroscopy ◽

Grignard Reagent ◽

Rapid Determination ◽

Spectroscopic Method ◽

Spectroscopic Technique ◽

Partial Least Square ◽

Least Square ◽

Partial Least Square Regression ◽

Toluene Concentration

Grignard reagent is one of the most popular materials in chemical and pharmaceutical reaction processes, and requires high quality with minimal adulteration. In this study, Raman spectroscopic technique was investigated for the rapid determination of toluene content, which is one of the common adulterants in Grignard reagent. Raman spectroscopy is the most suitable spectroscopic method to mitigate moisture and CO2 interference in the molecules of Grignard reagent. Raman spectra for the mixtures of toluene and Grignard reagent with different concentrations were analyzed with a partial least square regression (PLSR) method. The combination of spectral wavebands in the prediction model was optimized with a variables selection method of variable importance in projection (VIP). The results obtained from the VIP-based PLSR model showed the reliable performance of Raman spectroscopy for predicting the toluene concentration present in Grignard reagent with a correlation coefficient value of 0.97 and a standard error of prediction (SEP) of 0.71%. The results showed that Raman spectroscopy combined with multivariate analysis could be an effective analytical tool for rapid determination of the quality of Grignard reagent.

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Quantitative Analysis of Various Citrus Oils by ATR/FT-IR and NIR-FT Raman Spectroscopy

Applied Spectroscopy ◽

10.1366/0003702021954296 ◽

2002 ◽

Vol 56 (1) ◽

pp. 117-124 ◽

Cited By ~ 57

Author(s):

H. Schulz ◽

B. Schrader ◽

R. Quilitzsch ◽

B. Steuer

Keyword(s):

Raman Spectroscopy ◽

Principal Component ◽

Partial Least Square ◽

Least Square ◽

Factor Space ◽

Spectroscopic Techniques ◽

Oil Composition ◽

Ft Raman Spectroscopy ◽

Ft Ir ◽

Ft Raman

The essential oils of various commercial citrus species were studied by ATR/FT-IR as well as NIR-FT Raman spectroscopy. Some of the most relevant monoterpene components occurring in the oil, such as limonene and γ-terpinene, show characteristic key bands in the IR and Raman spectra, which are useful for making a quantitative distinction between different oil types. Applying principal component analysis (PCA) to the spectral data, the individual citrus products are located, in most cases, as separated clusters in a 3-dimensional factor space. Cross-validation statistics showed that a partial least-square (PLS) algorithm was able to produce high quality predictions of the relative oil composition as well as general quality parameters. Both complementary spectroscopic techniques described in this study have the potential to replace existing analytical procedures because they are capable of faster quality control measurements and they allow on-line analyses during distillation or extraction processes to be performed.

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Discrimination of Nasopharyngeal Carcinoma from NoncancerousEx VivoTissue Using Reflectance Spectroscopy

Journal of Spectroscopy ◽

10.1155/2016/1596845 ◽

2016 ◽

Vol 2016 ◽

pp. 1-7 ◽

Cited By ~ 1

Author(s):

Zhihong Xu ◽

Wei Huang ◽

Duo Lin ◽

Shanshan Wu ◽

Maowen Chen ◽

...

Keyword(s):

Nasopharyngeal Carcinoma ◽

Ex Vivo ◽

Low Cost ◽

Principal Component ◽

Diagnostic Algorithm ◽

Reflectance Spectroscopy ◽

Reflectance Spectra ◽

Clinical Value ◽

Linear Discriminant

Reflectance spectroscopy is a low-cost, nondestructive, and noninvasive method for detection of neoplastic lesions of mucosal tissue. This study aims to evaluate the capability of reflectance spectroscopy system under white light (400–700 nm) with a multivariate statistical analysis for distinguishing nasopharyngeal carcinoma (NPC) from nasopharyngeal benignex vivotissues. High quality reflectance spectra were acquired from nasopharyngealex vivotissues belonging to 18 noncancerous and 19 cancerous subjects, and the combination of principal component analysis-linear discriminant analysis (PCA-LDA) along with leave-one-spectrum-out cross-validation (LOOCV) diagnostic algorithm was subsequently employed to classify different types of tissue group, achieving a diagnostic sensitivity of 73.7% and a specificity of 72.2%. Furthermore, in order to distinguish NPC from nasopharyngeal benignex vivotissues based on reflectance spectra simply, spectral intensity ratios of oxyhemoglobin (R540/R576) were used as an indicator of the carcinogenesis associated transformation in the hemoglobin oxygenation. This tentative work demonstrated the potential of reflectance spectroscopy for NPC detection usingex vivotissue and has significant experimental and clinical value for furtherin vivoNPC detection in the future.

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