1D Spectroscopy Research Articles

3D Fluorescence Spectroscopy Combined With Chemometrics as a Tool for Control of Imprinted Protein Purification From Template Molecules

ABSTRACTImprinted proteins (IPs) are promising alternatives to natural recognition systems, such as biological receptors or antibodies. One of the crucial stages during development of IPs is removal of the template molecules from its complex with the protein. In this study, bovine serum albumin was imprinted in the presence of 4‐hydroxycoumarin (4‐HC); purification of IPs were carried out by dialysis, and fluorescence 3D spectroscopy was used to monitor the IP purification process. Excitation–emission matrix (EEM) was further investigated via several chemometric algorithms (principal component analysis [PCA], parallel factor analysis [PARAFAC], and independent components analysis [ICA]). We found that the models using PARAFAC and ICA worked better than those of PCA. It was shown that PARAFAC and ICA analyses allow not only to recognize IP sample with signal close to nonimprinted protein, but also to provide recommendations on the optimal dialysis time.

Fluorescence-Detected Two-Dimensional Electronic Spectroscopy of a Single Molecule.

Single-molecule fluorescence spectroscopy is a powerful method that avoids ensemble averaging, but its temporal resolution is limited by the fluorescence lifetime to nanoseconds at most. At the ensemble level, two-dimensional spectroscopy provides insight into ultrafast femtosecond processes, such as energy transfer and line broadening, even beyond the Fourier limit, by correlating pump and probe spectra. Here, we combine these two techniques and demonstrate coherent 2D spectroscopy of individual dibenzoterrylene (DBT) molecules at room temperature. We excite the molecule in a confocal microscope with a phase-modulated train of femtosecond pulses and detect the emitted fluorescence with single-photon counting detectors. Using a phase-sensitive detection scheme, we were able to measure the nonlinear 2D spectra of most of the DBT molecules that we studied. Our method is applicable to a wide range of single emitters and opens new avenues for understanding energy transfer in single quantum objects on ultrafast time scales.

Theoretical Description of Pump-Probe Experiments in Charge-Density-Wave Materials out to Long Times

We describe coupled nonequilibrium electron-phonon systems semiclassically—Ehrenfest dynamics for the phonons and quantum mechanics for the electrons—using a classical Monte Carlo approach that determines the nonequilibrium response to a large pump field. The semiclassical approach is expected to be accurate, because the phonons are excited to average energies much higher than the phonon frequency, eliminating the need for a quantum description. The numerical efficiency of this method allows us to perform a self-consistent time evolution out to very long times (tens of picoseconds), enabling us to model pump-probe experiments of a charge-density-wave (CDW) material. Our system is a half-filled, one-dimensional (1D) Holstein chain that exhibits CDW ordering due to a Peierls transition. The chain is subjected to a time-dependent electromagnetic pump field that excites it out of equilibrium, and then a second probe pulse is applied after a time delay. By evolving the system to long times, we capture the complete process of lattice excitation and subsequent relaxation to a new equilibrium, due to an exchange of energy between the electrons and the lattice, leading to lattice relaxation at finite temperatures. We employ an indirect (impulsive) driving mechanism of the lattice by the pump pulse due to the direct driving of the electrons. We identify two driving regimes, where the pump can either cause small perturbations or completely invert the initial CDW order. Our work successfully describes the ringing of the amplitude mode in CDW systems that has long been seen in experiment but never successfully explained by microscopic theory. We also describe the fluence-dependent crossover that inverts the CDW order parameter and changes the phonon dynamics. Finally, we illustrate how this method can examine a number of different types of experiments including photoemission, x-ray diffraction, and two-dimensional (2D) spectroscopy. Published by the American Physical Society 2024

3D micro-CT and O-PTIR spectroscopy bring new understanding of the influence of filler content in dental resin composites

BackgroundDental resin composites' performance is intricately linked to their polymerisation shrinkage characteristics. This study compares polymerisation shrinkage using advanced 3D micro-computed tomography (micro-CT) and traditional 2D linear assessments. It delves into the crucial role of filler content on shrinkage and the degree of conversion in dental resin composites, providing valuable insights for the field. MethodsFive experimental dental composite materials were prepared with increasing filler contents (55–75 wt%) and analysed using either 3D micro-CT for volumetric shrinkage or a custom-designed linometer for 2D linear shrinkage. The degree of conversion was assessed using Optical Photothermal Infrared (O-PTIR) and Fourier-Transform Infrared (FTIR) spectroscopy. Light transmittance through a 2-mm layer was evaluated using a NIST-calibrated spectrometer. Scanning Electron Microscopy (SEM) and Energy-Dispersive X-ray Spectroscopy (EDX) examined surface morphology and elemental distribution. Correlation between the investigated parameters was determined using Spearman correlation analyses. ResultsThe study found significant differences in polymerisation-related properties among different filler content categories, with volumetric shrinkage consistently demonstrating higher mean values than linear shrinkage across most groups. Volumetric shrinkage decreased with increasing curing depth, showing no direct correlation between filler content and shrinkage levels at different curing depths. The results highlighted a strong negative correlation between filler content and degree of conversion, volumetric and linear shrinkage, as well as maximum shrinkage rate. Light transmittance showed a moderate correlation with the filler content and a weak correlation with other tested parameters. ConclusionsThis study underscores the importance of considering both volumetric and linear shrinkage in the design and analysis of dental composite materials. The findings advocate optimising filler content to minimise shrinkage and enhance material performance. Integrating micro-CT and O-PTIR techniques offers novel insights into dental composites' polymerisation behaviour, providing a foundation for future research to develop materials with improved clinical outcomes.

Conformational alterations and functional changes of pepsin induced by a novel food supplement tetrahydrocurcumin: Multispectral techniques and computer simulations

Tetrahydrocurcumin (THC), as a novel food supplement, has generated significant interests for its potential impact on health and nutrition. Pepsin serves as the primary enzyme involved in the digestive mechanism. This research investigated the conformational and functional alterations of pepsin induced by THC using multispectral techniques and computer simulations. The results showed that THC enters the cavity of pepsin, in which hydrophobic forces play a major role. The binding constant is 1.044 × 104 M−1 at 310 K. The upregulation or downregulation effect of THC on pepsin activity depends on its concentration. Molecular docking outcomes indicated that THC was encapsulated by various amino acids and established H-bonds with Tyr189 and Ser294, revealing that hydrogen bonds also contribute to maintaining the stability of THC-pepsin complex. In addition, the altered activity of pepsin may be related to the interaction between THC and the amino acids at the active site (Asp32) according to energy contribution results. 3D fluorescence spectroscopy, CD spectra and molecular dynamic simulations show that THC causes conformational changes in pepsin. The existence of THC makes pepsin structure to be less dense, leading to the decrease of energy traps. This suggests that pepsin becomes conformationally more suitable to bind to THC.

Spatial differences of dissolved organic matter composition and humification in an artificial lake.

The depth-dependent dynamics of dissolved organic matter (DOM) structure and humification in an artificial lake limits the understanding of lake eutrophication and carbon cycling. Using fluorescence regional integration (FRI) and parallel factor analysis (PARAFAC) models to analyze the 3D fluorescence spectroscopy dataset, we revealed the depth-dependent structure and vertical distribution of DOM in the estuarine and center regions of Lake Hongfeng. The percentage fluorescence response (Pi,n) showed humic acid is an important part of DOM in Lake Hongfeng. Fluorescence results show that the fulvic-like and protein-like materials in HF1-DOM located at the estuarine position showed greater variation in the middle stage, probably due to human influence and sediment suspension. Fluorescence index (PI+II+IV,n/PIII+V,n and FIC4/FIC3) can be used to indicate the degree of humification of DOM in artificial lakes. Results of each index show that the estuary is more affected by human activities, and the humification degree is significantly lower than that of the center of the lake. The evaluation index system of the humification degree of artificial lake established in this study can effectively predict the eutrophication state of the typical area of artificial lake and deeply understand the possible important influence of human activities on the carbon cycle of lake.

3D Imaging and Spectroscopy of Complex Biological Systems at the Sub-Cellular, Cellular and Multicellular Levels

3D Imaging and Spectroscopy of Complex Biological Systems at the Sub-Cellular, Cellular and Multicellular Levels

Metabolic Profile of Cerebellum in Posterior Fossa Tumor Survivors: Correlation With Memory Impairment

AimsThe cerebellum is a key structure in working and procedural memory. The aim of the present prospective exploratory study was to investigate, the metabolic characteristics of the cerebellum in posterior fossa tumor (PFT) survivors using 3D proton magnetic resonance spectroscopy imaging (3D MRSI), to determine whether metabolites could be useful biomarkers of memory impairment. Materials and methodsSixty participants were included in the IMPALA study, divided into three groups: 22 irradiated PFT, 17 nonirradiated PFT, and 21 healthy controls matched with irradiated PFT for age, sex, and handedness. PFT survivors were treated at least 5 years ago, either by surgery or a combination of surgery, chemotherapy, and radiotherapy. All participants underwent working and procedural memory tests and multimodal MRI including a 3D MRSI sequence. N-acetylaspartate (NAA), choline (Cho), creatine (Cr), and lactate (Lac) metabolite values were extracted from the cerebellum for comparisons between groups, correlations with neurocognitive test scores, and radiotherapy doses. ResultsMedian (range) age at neurocognitive tests was 18 (7–26) years. Median Cho, Cr, NAA, and Lac values, and the ratio of NAA to the sum of metabolites were significantly lower for PFT survivors than for healthy controls (p < 0.05). Scores on working and procedural memory tests were significantly lower for PFT survivors (p < 0.004) and correlated with median and maximum Cho and NAA values (0.28 <r < 0.49, p < 0.04). Except for creatine, the other metabolites were not significantly different between irradiated and nonirradiated survivors. MRSI values in the cerebellum were not correlated with either total dose or doses received by this structure. ConclusionResults revealed changes in cerebellar metabolic values in PFT survivors that were closely correlated with memory deficits, suggesting that some metabolites could be used as markers of cognitive decline, but this will require validation on a larger sample size.

Interaction mechanism of oseltamivir phosphate with bovine serum albumin: multispectroscopic and molecular docking study

Oseltamivir phosphate (OP) is an antiviral drug with potential risks to human health due to overuse, leading to serious consequences such as gastrointestinal disturbances, abnormal neuropsychiatric symptoms, and sudden death. Therefore, gaining an in-depth understanding of its interaction with proteins is crucial. We investigated the interaction between OP and bovine serum albumin (BSA) utilizing multispectral methods (i.e., fluorescence, ultraviolet absorption, circular dichroism) combined with molecular docking techniques. Fluorescence spectroscopy indicated that OP quenched BSA fluorescence by forming the OP-BSA complex. The Stern-Volmer constants (KSV) between OP and BSA were determined to be 3.06 × 103 L/mol, 2.36 × 103 L/mol, and 1.86 × 103 L/mol at 293 K, 298 K, and 303 K, respectively. OP occupies exclusively one binding site on BSA, and the fluorescent probe displacement measurements revealed that this is BSA site I. Thermodynamic data (∆H, ∆S, and ∆G) obtained by fitting the van’t Hoff equation were − 77.49 kJ/mol, -176.54 J/(mol∙K), and − 24.88 kJ/mol, respectively, suggesting that hydrogen bonding and van der Waals forces mainly participate in OP-BSA complex stabilization. Moreover, the reaction occurs spontaneously at room temperature. Synchronous fluorescence spectra indicated that OP interacts with tryptophan residue of BSA. The results of ultraviolet (UV) and 3D fluorescence spectroscopy indicated that the OP-BSA complex formation altered the microenvironment around amino acid residues. Circular dichroism spectra revealed that the addition of OP decreased the α-helix content of BSA by 7.13%. Docking analysis confirmed that OP binds to BSA site I through hydrogen bonding with amino acids VAL342, SER453, and ASP450. Finally, ADMET studies were conducted to explore the pharmacokinetics of OP as an antiviral drug.

Exploring the influence of hydrogen bond donor groups on the microstructure and intermolecular interactions of amorphous solid dispersions containing diflunisal structural analogues

Drug-polymer intermolecular interactions, and H-bonds specifically, play an important role in the stabilization process of a compound in an amorphous solid dispersion (ASD). However, it is still difficult to predict whether or not interactions will form and what the strength of those interactions would be, based on the structure of drug and polymer. Therefore, in this study, structural analogues of diflunisal (DIF) were synthesized and incorporated in ASDs with poly(vinylpyrrolidone-co-vinyl acetate) (PVPVA) as a stabilizing polymer. The respective DIF derivatives contained different types and numbers of H-bond donor groups, which allowed to assess the influence of these structural differences on the phase behavior and the actual interactions formed in the ASDs. The highest possible drug loading of these derivatives in PVPVA were evaluated through film casting. Subsequently, a lower drug loading of each compound was spray dried. These spray dried ASDs were subjected to an in-depth solid-state nuclear magnetic resonance (ssNMR) study, including 1D spectroscopy and relaxometry, as well as 2D dipolar HETCOR experiments. The drug loading study revealed the highest possible loading of 50 wt% for the native DIF in PVPVA. The methoxy DIF derivative reached the second highest drug loading of 35 wt%, while methylation of the carboxyl group of DIF led to a sharp decrease in the maximum loading, to around 10 wt% only. Unexpectedly, the maximum loading increased again when both the COOH and OH groups of diflunisal were methylated in the dimethyl DIF derivative, to around 30 wt%. The ssNMR study on the spray dried ASD samples confirmed intermolecular H-bonding with PVPVA for native DIF and methoxy DIF. Studies of the proton relaxation decay times and 2D 1H–13C dipolar HETCOR experiments indicated that the ASDs with native DIF and methoxy DIF were homogenously mixed, while the ASDs containing DIF methyl ester and dimethyl DIF were phase separated at the nm level. It was established that, for these systems, the availability of the carboxyl group was imperative in the formation of intermolecular H-bonds with PVPVA and in the generation of homogenously mixed ASDs.

Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

Multitime quantum correlation functions are central objects in physical science, offering a direct link between the experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control can now measure such quantities, the accurate simulation of such responses remains computationally expensive and sometimes impossible, depending on the system’s complexity. A natural tool to employ is the generalized quantum master equation (GQME), which can offer computational savings by extending reference dynamics at a comparatively trivial cost. However, dynamical methods that can tackle chemical systems with atomistic resolution, such as those in the semiclassical hierarchy, often suffer from poor accuracy, limiting the credence one might lend to their results. By combining work on the accuracy-boosting formulation of semiclassical memory kernels with recent work on the multitime GQME, here we show for the first time that one can exploit a multitime semiclassical GQME to dramatically improve both the accuracy of coarse mean-field Ehrenfest dynamics and obtain orders of magnitude efficiency gains.

Application of 3D fluorescence spectroscopy and a convolutional neural network for oil emulsion species identification

Increased pollution from oil emulsions may cause serious ecological damage. The development of a fast and effective emulsified oil species identification method plays a crucial role in dealing with oil spills on the sea surface. Because of this, this paper proposes an emulsified oil species category identification method based on 3D fluorescence spectroscopy and CNN. First, the 3D fluorescence spectra of emulsified oil were measured by an FLS1000 steady-state fluorescence spectrometer, and their fluorescence characteristics were analyzed in depth. Second, the 3D fluorescence spectral data of emulsified oil was extended using a conditional variational autoencoder (CVAE), and the spectral features were extracted using a pre-trained ResNet50. Finally, the spectral features extracted by ResNet50 were used as inputs to the hunter-prey optimized support vector machine (HPO-SVM), and the results show that the recognition accuracy of this method is 97 %, which is better than other classification models.

Design, synthesis and biological evaluation of novel betulinic acid derivatives containing 1,2,4-triazole-derived schiff bases as α-glucosidase inhibitors

A series of novel betulinic acid (BA) derivatives containing 1,2,4-triazole- derived schiff base have been designed and synthesized as α-glucosidase inhibitors. All the title compounds showed higher α-glucosidase inhibitory activity than acarbose and BA, with compound f32 showing the highest α-glucosidase inhibitory activity (IC50 = 1.52±0.16 μM). Lineweaver-Burk plot analysis suggested that compound f32 was a non-competitive inhibitor for α-glucosidase. 3D fluorescence and circular dichroism spectroscopy disclosed the interaction of compound f32 with α-glucosidase by changing the secondary structure of α-glucosidase. Molecular docking showed that compound f32 could bind to the active site of α-glucosidase through hydrogen bonding and hydrophobic interaction. More importantly, compound f32 could not only reduce the level of fasting blood glucose and postprandial blood glucose in mice, but also ameliorate dyslipidemia. The current findings suggest that compound f32 may serve as a leading compound for the discovery of α-glucosidase inhibitors in the treatment of type 2 diabetes.

Prostate cancer: diagnostic utility of multiparametric prostate MRI with 3D spectroscopy in the CMDLT January-June 2023

The prostate gland secretes citrate, the levels of which vary in benign prostatic hyperplasia and tumors. Multiparametric MRI of the prostate, although sensitive, has limitations in its specificity. Spectroscopy can quantify these cellular metabolites. At the La Trinidad Teaching Medical Center, 46 studies were carried out with 3D spectroscopy in patients referred from the urology service from January to June 2023. The objective was to verify the diagnostic usefulness of 3D spectroscopy with multiparametric Magnetic Resonance of the prostate. The findings in the 3D prostate spectroscopy metabolite map were described, the results of the mpMRI PIRADS score and the metabolite map were analyzed, and the anatomical pathological and 3D spectroscopy results were compared. A 1.5T Philips Anchieva resonator was used with 3D prostate spectroscopy sequences in 36 patients. The metabolites in 3D spectroscopy showed correlation with the suspicious criteria according to SCORE PI-RADS, especially in the suspicious nodular areas. The sensitivity and positive predictive value were 88%, while the specificity and negative predictive value were 96%. However, more studies are needed to obtain more conclusive results.

Total and dark mass from observations of galaxy centers with machine learning

The galaxy total mass inside the effective radius is a proxy of the galaxy dark matter content and the star formation efficiency. As such, it encodes important information on the dark matter and baryonic physics. Total central masses can be inferred via galaxy dynamics or gravitational lensing, but these methods have limitations. We propose a novel approach based on machine learning to make predictions on total and dark matter content using simple observables from imaging and spectroscopic surveys. We used catalogs of multiband photometry, sizes, stellar mass, kinematic measurements (features), and dark matter (targets) of simulated galaxies from the Illustris-TNG100 hydrodynamical simulation to train a Mass Estimate machine Learning Algorithm ( Mela ) based on random forests. We separated the simulated sample into passive early-type galaxies (ETGs), both normal and dwarf, and active late-type galaxies (LTGs) and showed that the mass estimator can accurately predict the galaxy dark masses inside the effective radius in all samples. We finally tested the mass estimator against the central mass estimates of a series of low-redshift (zlsim 0.1) datasets, including SPIDER, MaNGA/DynPop, and SAMI dwarf galaxies, derived with standard dynamical methods based on the Jeans equations. We find that Mela predictions are fully consistent with the total dynamical mass of the real samples of ETGs, LTGs, and dwarf galaxies. learns from hydro-simulations how to predict the dark and total mass content of galaxies, provided that the real galaxy samples overlap with the training sample or show similar scaling relations in the feature and target parameter space. In this case, dynamical masses are reproduced within 0.30 dex ($ with a limited fraction of outliers and almost no bias. This is independent of the sophistication of the kinematical data collected (fiber vs. 3D spectroscopy) and the dynamical analysis adopted (radial vs. axisymmetric Jeans equations, virial theorem). This makes a powerful alternative to predict the mass of galaxies of massive stage IV survey datasets using basic data, such as aperture photometry, stellar masses, fiber spectroscopy, and sizes. We finally discuss how to generalize these results to account for the variance of cosmological parameters and baryon physics using a more extensive variety of simulations and the further option of reverse engineering this approach and using model-free dark matter measurements (e.g., via strong lensing), plus visual observables, to predict the cosmology and the galaxy formation model.

Direct Visualization of Confinement and Many‐Body Correlation Effects in 2D Spectroscopy of Quantum Dots

AbstractThe size tunable color of colloidal semiconductor quantum dots (QDs) is probably the most elegant illustration of the quantum confinement effect. As explained by the simple “particle‐in‐a‐box” model, the transition energies between the levels increase when the “box” becomes smaller. To investigate quantum confinement effects, typically a well‐defined narrow size distribution of the nanoparticles is needed. In this contribution, how coherent electronic two‐dimensional spectroscopy (2DES) can directly visualize the quantum size effect in a sample with broad size distribution of QDs is demonstrated. The method is based on two features of the 2DES – the ability to resolve inhomogeneous broadening and the capability to reveal correlations between the states. In QD samples, inhomogeneous spectral broadening is mainly caused by the size distribution and leads to elongated diagonal peaks of the spectra. Since the cross peaks correlate the energies of two states, they allow drawing conclusions about the size dependence of the corresponding states. It is also found that the biexciton binding energy changes between 3 and 8 meV with the QD size. Remarkably, the size dependence is non‐monotonic with a clear minimum.

A chondroitin sulfate purified from shark cartilage and bovine serum albumin interaction activity

Chondroitin sulfate (CS) was extracted and purified from shark cartilage, and its interaction with bovine serum albumin (BSA) were studied. The content of chondroitin sulfate in shark cartilage was 29.97 % using the 1,9-dimethyl-methylene blue method. The molecular weight of CS was determined to be 62.464 kDa by high-performance gel permeation chromatography. UV and FT-IR spectroscopy identified the characteristics of CS and its functional group information. NMR spectroscopy and disaccharide derivatization revealed that CS was predominantly composed of disulfated disaccharides, specifically ΔDi4,6S. Fluorescence quenching experiments indicated that the interaction between CS and BSA exhibited static quenching, with a binding site number of 1. The binding process was primarily mediated by van der Waals forces and hydrogen bonds. Furthermore, synchronous and 3D fluorescence spectroscopy demonstrated that CS had minimal impact on the polarity and hydrophobicity of the microenvironment surrounding Tyr and Trp residues. UV–vis absorption and circular dichroism (CD) spectroscopy demonstrated the altered structure of BSA. The molecular docking analysis revealed that CS formed hydrogen bonds and salt bridges with BSA, predominantly binding to the IIA substructure domain of BSA. Investigating the interaction between CS and BSA holds the potential for enhancing its applications in drug delivery and tissue engineering endeavors.

Cross-phase modulation in two-dimensional spectroscopy.

Developing from transient absorption (TA) spectroscopy, two-dimensional (2D) spectroscopy with pump-probe geometry has emerged as a versatile approach for alleviating the difficulty in implementing 2D spectroscopy with other geometries. However, the presence of cross-phase modulation (XPM) in TA spectroscopy introduces significant spectral distortions, particularly when the pump and probe pulses overlap. We demonstrate that this phenomenon is extended to the 2D spectroscopy with pump-probe geometry and the XPM is induced by the interference of the two pump pulses. We present the oscillatory behavior of XPM in the 2D spectrum and its displacement with respect to the waiting time delay through both experimental measurements and numerical simulations. Additionally, we explore the influence of probe pulse chirp on XPM and discover that by compressing the chirp, the impact of XPM on the desired signal can be reduced.

Interaction of food colorant indigo carmine with human and bovine serum albumins: A multispectroscopic, calorimetric, and theoretical investigation

In this work we have studied the interaction of the food dye Indigo-Carmine (IndC) with the most studied model transport proteins i.e. human and bovine serum albumin (HSA & BSA). A multispectroscopic approach was used to analyze the details of the binding process. The intrinsic fluorescence of both the albumins was significantly quenched by IndC and the quenching was both static and dynamic in nature with the former being dominant. The HSA-lndC and BSA-IndC distance after complexation was determined by Förster resonance energy transfer (FRET) method which suggested efficient energy transfer from the albumins to IndC. Thermodynamics of serum protein-IndC complexation was estimated by isothermal titration calorimetry (ITC) which revealed that the binding was enthalpy driven. Circular dichroism (CD) and FTIR spectroscopy revealed that the binding of IndC induced secondary structural changes in both the serum proteins. Synchronous and 3D fluorescence spectroscopy revealed that the binding interaction caused microenvironmental changes of protein fluorophores. Molecular docking analysis suggested that hydrogen bonding and hydrophobic interactions are the major forces involved in the complexation process.

Использование 3D-спектров флуоресценции для идентификации подлинности масла виноградной косточки

Falsification of grape seed oil causes serious damage to consumers and shows unfair competition in the market. 3D fluorescence spectroscopy was used to characterize oil flurophores and differentiate samples by identification criteria: method of preparation, raw material used, and manufacturer. During the study, 3D excitation-emission spectra of several samples of grape seed oil from various manufacturers available on the Russian market were obtained. One of the samples with confirmed production histories was used for comparison. The results of analysis of the obtained spectra by zones of maxima on the hypersurface of the absorption-emission matrix were correlated with individual fluorophores and their groups of functional ingredients of the oil, providing its physiological activity. The possibility of using the obtained data for identification of grapeseed oil samples and prompt detection of falsifications is shown. All samples were tested in hexane. It has been shown that genuine oil samples have distinctly differentiated regions of very high intensity on the hypersurface of the excitation-radiation matrix intensity with peaks characteristic of all isomers of tocopherols and tocotrienols with a predominance of the gamma isomer with an EEM maximum of 292/324 nm. There are also intense regions of absorption of carotenoids 325/453 nm and isomeric forms of chlorophyll 405–436/650–670 nm, the  form being the prevailing one. The absorption regions of procyanidins are intense 280 /316–324 nm; gallic acid 260/390 and coumaric acid 270/420. The uniqueness of the 3D fluorescence spectra for each oil and the formation of the resulting data pool in the form of a three-dimensional matrix allows them to be used for machine learning and the isolation of significant parameters by standard chemometrics.