59 resultados para Computational prediction


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The aim of this study was to simulate blood flow in thoracic human aorta and understand the role of flow dynamics in the initialization and localization of atherosclerotic plaque in human thoracic aorta. The blood flow dynamics in idealized and realistic models of human thoracic aorta were numerically simulated in three idealized and two realistic thoracic aorta models. The idealized models of thoracic aorta were reconstructed with measurements available from literature, and the realistic models of thoracic aorta were constructed by image processing Computed Tomographic (CT) images. The CT images were made available by South Karelia Central Hospital in Lappeenranta. The reconstruction of thoracic aorta consisted of operations, such as contrast adjustment, image segmentations, and 3D surface rendering. Additional design operations were performed to make the aorta model compatible for the numerical method based computer code. The image processing and design operations were performed with specialized medical image processing software. Pulsatile pressure and velocity boundary conditions were deployed as inlet boundary conditions. The blood flow was assumed homogeneous and incompressible. The blood was assumed to be a Newtonian fluid. The simulations with idealized models of thoracic aorta were carried out with Finite Element Method based computer code, while the simulations with realistic models of thoracic aorta were carried out with Finite Volume Method based computer code. Simulations were carried out for four cardiac cycles. The distribution of flow, pressure and Wall Shear Stress (WSS) observed during the fourth cardiac cycle were extensively analyzed. The aim of carrying out the simulations with idealized model was to get an estimate of flow dynamics in a realistic aorta model. The motive behind the choice of three aorta models with distinct features was to understand the dependence of flow dynamics on aorta anatomy. Highly disturbed and nonuniform distribution of velocity and WSS was observed in aortic arch, near brachiocephalic, left common artery, and left subclavian artery. On the other hand, the WSS profiles at the roots of branches show significant differences with geometry variation of aorta and branches. The comparison of instantaneous WSS profiles revealed that the model with straight branching arteries had relatively lower WSS compared to that in the aorta model with curved branches. In addition to this, significant differences were observed in the spatial and temporal profiles of WSS, flow, and pressure. The study with idealized model was extended to study blood flow in thoracic aorta under the effects of hypertension and hypotension. One of the idealized aorta models was modified along with the boundary conditions to mimic the thoracic aorta under the effects of hypertension and hypotension. The results of simulations with realistic models extracted from CT scans demonstrated more realistic flow dynamics than that in the idealized models. During systole, the velocity in ascending aorta was skewed towards the outer wall of aortic arch. The flow develops secondary flow patterns as it moves downstream towards aortic arch. Unlike idealized models, the distribution of flow was nonplanar and heavily guided by the artery anatomy. Flow cavitation was observed in the aorta model which was imaged giving longer branches. This could not be properly observed in the model with imaging containing a shorter length for aortic branches. The flow circulation was also observed in the inner wall of the aortic arch. However, during the diastole, the flow profiles were almost flat and regular due the acceleration of flow at the inlet. The flow profiles were weakly turbulent during the flow reversal. The complex flow patterns caused a non-uniform distribution of WSS. High WSS was distributed at the junction of branches and aortic arch. Low WSS was distributed at the proximal part of the junction, while intermedium WSS was distributed in the distal part of the junction. The pulsatile nature of the inflow caused oscillating WSS at the branch entry region and inner curvature of aortic arch. Based on the WSS distribution in the realistic model, one of the aorta models was altered to induce artificial atherosclerotic plaque at the branch entry region and inner curvature of aortic arch. Atherosclerotic plaque causing 50% blockage of lumen was introduced in brachiocephalic artery, common carotid artery, left subclavian artery, and aortic arch. The aim of this part of the study was first to study the effect of stenosis on flow and WSS distribution, understand the effect of shape of atherosclerotic plaque on flow and WSS distribution, and finally to investigate the effect of lumen blockage severity on flow and WSS distributions. The results revealed that the distribution of WSS is significantly affected by plaque with mere 50% stenosis. The asymmetric shape of stenosis causes higher WSS in branching arteries than in the cases with symmetric plaque. The flow dynamics within thoracic aorta models has been extensively studied and reported here. The effects of pressure and arterial anatomy on the flow dynamic were investigated. The distribution of complex flow and WSS is correlated with the localization of atherosclerosis. With the available results we can conclude that the thoracic aorta, with complex anatomy is the most vulnerable artery for the localization and development of atherosclerosis. The flow dynamics and arterial anatomy play a role in the localization of atherosclerosis. The patient specific image based models can be used to diagnose the locations in the aorta vulnerable to the development of arterial diseases such as atherosclerosis.

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Tämä taktiikan tutkimus keskittyy tietokoneavusteisen simuloinnin laskennallisiin menetelmiin, joita voidaan käyttää taktisen tason sotapeleissä. Työn tärkeimmät tuotokset ovat laskennalliset mallit todennäköisyyspohjaisen analyysin mahdollistaviin taktisen tason taistelusimulaattoreihin, joita voidaan käyttää vertailevaan analyysiin joukkue-prikaatitason tarkastelutilanteissa. Laskentamallit keskittyvät vaikuttamiseen. Mallit liittyvät vahingoittavan osuman todennäköisyyteen, jonka perusteella vaikutus joukossa on mallinnettu tilakoneina ja Markovin ketjuina. Edelleen näiden tulokset siirretään tapahtumapuuanalyysiin operaation onnistumisen todennäköisyyden osalta. Pienimmän laskentayksikön mallinnustaso on joukkue- tai ryhmätasolla, jotta laskenta-aika prikaatitason sotapelitarkasteluissa pysyisi riittävän lyhyenä samalla, kun tulokset ovat riittävän tarkkoja suomalaiseen maastoon. Joukkueiden mies- ja asejärjestelmävahvuudet ovat jakaumamuodossa, eivätkä yksittäisiä lukuja. Simuloinnin integroinnissa voidaan käyttää asejärjestelmäkohtaisia predictor corrector –parametreja, mikä mahdollistaa aika-askelta lyhytaikaisempien taistelukentän ilmiöiden mallintamisen. Asemallien pohjana ovat aiemmat tutkimukset ja kenttäkokeet, joista osa kuuluu tähän väitöstutkimukseen. Laskentamallien ohjelmoitavuus ja käytettävyys osana simulointityökalua on osoitettu tekijän johtaman tutkijaryhmän ohjelmoiman ”Sandis”- taistelusimulointiohjelmiston avulla, jota on kehitetty ja käytetty Puolustusvoimien Teknillisessä Tutkimuslaitoksessa. Sandikseen on ohjelmoitu karttakäyttöliittymä ja taistelun kulkua simuloivia laskennallisia malleja. Käyttäjä tai käyttäjäryhmä tekee taktiset päätökset ja syöttää nämä karttakäyttöliittymän avulla simulointiin, jonka tuloksena saadaan kunkin joukkuetason peliyksikön tappioiden jakauma, keskimääräisten tappioiden osalta kunkin asejärjestelmän aiheuttamat tappiot kuhunkin maaliin, ammuskulutus ja radioyhteydet ja niiden tila sekä haavoittuneiden evakuointi-tilanne joukkuetasolta evakuointisairaalaan asti. Tutkimuksen keskeisiä tuloksia (kontribuutio) ovat 1) uusi prikaatitason sotapelitilanteiden laskentamalli, jonka pienin yksikkö on joukkue tai ryhmä; 2) joukon murtumispisteen määritys tappioiden ja haavoittuneiden evakuointiin sitoutuvien taistelijoiden avulla; 3) todennäköisyyspohjaisen riskianalyysin käyttömahdollisuus vertailevassa tutkimuksessa sekä 4) kokeellisesti testatut tulen vaikutusmallit ja 5) toimivat integrointiratkaisut. Työ rajataan maavoimien taistelun joukkuetason todennäköisyysjakaumat luovaan laskentamalliin, kenttälääkinnän malliin ja epäsuoran tulen malliin integrointimenetelmineen sekä niiden antamien tulosten sovellettavuuteen. Ilmasta ja mereltä maahan -asevaikutusta voidaan tarkastella, mutta ei ilma- ja meritaistelua. Menetelmiä soveltavan Sandis -ohjelmiston malleja, käyttötapaa ja ohjelmistotekniikkaa kehitetään edelleen. Merkittäviä jatkotutkimuskohteita mallinnukseen osalta ovat muun muassa kaupunkitaistelu, vaunujen kaksintaistelu ja maaston vaikutus tykistön tuleen sekä materiaalikulutuksen arviointi.

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In this thesis, a classi cation problem in predicting credit worthiness of a customer is tackled. This is done by proposing a reliable classi cation procedure on a given data set. The aim of this thesis is to design a model that gives the best classi cation accuracy to e ectively predict bankruptcy. FRPCA techniques proposed by Yang and Wang have been preferred since they are tolerant to certain type of noise in the data. These include FRPCA1, FRPCA2 and FRPCA3 from which the best method is chosen. Two di erent approaches are used at the classi cation stage: Similarity classi er and FKNN classi er. Algorithms are tested with Australian credit card screening data set. Results obtained indicate a mean classi cation accuracy of 83.22% using FRPCA1 with similarity classi- er. The FKNN approach yields a mean classi cation accuracy of 85.93% when used with FRPCA2, making it a better method for the suitable choices of the number of nearest neighbors and fuzziness parameters. Details on the calibration of the fuzziness parameter and other parameters associated with the similarity classi er are discussed.

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Parameter estimation still remains a challenge in many important applications. There is a need to develop methods that utilize achievements in modern computational systems with growing capabilities. Owing to this fact different kinds of Evolutionary Algorithms are becoming an especially perspective field of research. The main aim of this thesis is to explore theoretical aspects of a specific type of Evolutionary Algorithms class, the Differential Evolution (DE) method, and implement this algorithm as codes capable to solve a large range of problems. Matlab, a numerical computing environment provided by MathWorks inc., has been utilized for this purpose. Our implementation empirically demonstrates the benefits of a stochastic optimizers with respect to deterministic optimizers in case of stochastic and chaotic problems. Furthermore, the advanced features of Differential Evolution are discussed as well as taken into account in the Matlab realization. Test "toycase" examples are presented in order to show advantages and disadvantages caused by additional aspects involved in extensions of the basic algorithm. Another aim of this paper is to apply the DE approach to the parameter estimation problem of the system exhibiting chaotic behavior, where the well-known Lorenz system with specific set of parameter values is taken as an example. Finally, the DE approach for estimation of chaotic dynamics is compared to the Ensemble prediction and parameter estimation system (EPPES) approach which was recently proposed as a possible solution for similar problems.

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The purpose of this thesis is twofold. The first and major part is devoted to sensitivity analysis of various discrete optimization problems while the second part addresses methods applied for calculating measures of solution stability and solving multicriteria discrete optimization problems. Despite numerous approaches to stability analysis of discrete optimization problems two major directions can be single out: quantitative and qualitative. Qualitative sensitivity analysis is conducted for multicriteria discrete optimization problems with minisum, minimax and minimin partial criteria. The main results obtained here are necessary and sufficient conditions for different stability types of optimal solutions (or a set of optimal solutions) of the considered problems. Within the framework of quantitative direction various measures of solution stability are investigated. A formula for a quantitative characteristic called stability radius is obtained for the generalized equilibrium situation invariant to changes of game parameters in the case of the H¨older metric. Quality of the problem solution can also be described in terms of robustness analysis. In this work the concepts of accuracy and robustness tolerances are presented for a strategic game with a finite number of players where initial coefficients (costs) of linear payoff functions are subject to perturbations. Investigation of stability radius also aims to devise methods for its calculation. A new metaheuristic approach is derived for calculation of stability radius of an optimal solution to the shortest path problem. The main advantage of the developed method is that it can be potentially applicable for calculating stability radii of NP-hard problems. The last chapter of the thesis focuses on deriving innovative methods based on interactive optimization approach for solving multicriteria combinatorial optimization problems. The key idea of the proposed approach is to utilize a parameterized achievement scalarizing function for solution calculation and to direct interactive procedure by changing weighting coefficients of this function. In order to illustrate the introduced ideas a decision making process is simulated for three objective median location problem. The concepts, models, and ideas collected and analyzed in this thesis create a good and relevant grounds for developing more complicated and integrated models of postoptimal analysis and solving the most computationally challenging problems related to it.

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This thesis presents an approach for formulating and validating a space averaged drag model for coarse mesh simulations of gas-solid flows in fluidized beds using the two-fluid model. Proper modeling for fluid dynamics is central in understanding any industrial multiphase flow. The gas-solid flows in fluidized beds are heterogeneous and usually simulated with the Eulerian description of phases. Such a description requires the usage of fine meshes and small time steps for the proper prediction of its hydrodynamics. Such constraint on the mesh and time step size results in a large number of control volumes and long computational times which are unaffordable for simulations of large scale fluidized beds. If proper closure models are not included, coarse mesh simulations for fluidized beds do not give reasonable results. The coarse mesh simulation fails to resolve the mesoscale structures and results in uniform solids concentration profiles. For a circulating fluidized bed riser, such predicted profiles result in a higher drag force between the gas and solid phase and also overestimated solids mass flux at the outlet. Thus, there is a need to formulate the closure correlations which can accurately predict the hydrodynamics using coarse meshes. This thesis uses the space averaging modeling approach in the formulation of closure models for coarse mesh simulations of the gas-solid flow in fluidized beds using Geldart group B particles. In the analysis of formulating the closure correlation for space averaged drag model, the main parameters for the modeling were found to be the averaging size, solid volume fraction, and distance from the wall. The closure model for the gas-solid drag force was formulated and validated for coarse mesh simulations of the riser, which showed the verification of this modeling approach. Coarse mesh simulations using the corrected drag model resulted in lowered values of solids mass flux. Such an approach is a promising tool in the formulation of appropriate closure models which can be used in coarse mesh simulations of large scale fluidized beds.

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Cyanobacteria are unicellular, non-nitrogen-fixing prokaryotes, which perform photosynthesis similarly as higher plants. The cyanobacterium Synechocystis sp. strain PCC 6803 is used as a model organism in photosynthesis research. My research described herein aims at understanding the function of the photosynthetic machinery and how it responds to changes in the environment. Detailed knowledge of the regulation of photosynthesis in cyanobacteria can be utilized for biotechnological purposes, for example in the harnessing of solar energy for biofuel production. In photosynthesis, iron participates in electron transfer. Here, we focused on iron transport in Synechocystis sp. strain PCC 6803 and particularly on the environmental regulation of the genes encoding the FutA2BC ferric iron transporter, which belongs to the ABC transporter family. A homology model built for the ATP-binding subunit FutC indicates that it has a functional ATPbinding site as well as conserved interactions with the channel-forming subunit FutB in the transporter complex. Polyamines are important for the cell proliferation, differentiation and apoptosis in prokaryotic and eukaryotic cells. In plants, polyamines have special roles in stress response and in plant survival. The polyamine metabolism in cyanobacteria in response to environmental stress is of interest in research on stress tolerance of higher plants. In this thesis, the potd gene encoding an polyamine transporter subunit from Synechocystis sp. strain PCC 6803 was characterized for the first time. A homology model built for PotD protein indicated that it has capability of binding polyamines, with the preference for spermidine. Furthermore, in order to investigate the structural features of the substrate specificity, polyamines were docked into the binding site. Spermidine was positioned very similarly in Synechocystis PotD as in the template structure and had most favorable interactions of the docked polyamines. Based on the homology model, experimental work was conducted, which confirmed the binding preference. Flavodiiron proteins (Flv) are enzymes, which protect the cell against toxicity of oxygen and/or nitric oxide by reduction. In this thesis, we present a novel type of photoprotection mechanism in cyanobacteria by the heterodimer of Flv2/Flv4. The constructed homology model of Flv2/Flv4 suggests a functional heterodimer capable of rapid electron transfer. The unknown protein sll0218, encoded by the flv2-flv4 operon, is assumed to facilitate the interaction of the Flv2/Flv4 heterodimer and energy transfer between the phycobilisome and PSII. Flv2/Flv4 provides an alternative electron transfer pathway and functions as an electron sink in PSII electron transfer.

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This thesis is based on computational chemistry studies on lignans, focusing on the naturally occurring lignan hydroxymatairesinol (HMR) (Papers I II) and on TADDOL-like conidendrin-based chiral 1,4-diol ligands (LIGNOLs) (Papers III V). A complete quantum chemical conformational analysis on HMR was previously conducted by Dr. Antti Taskinen. In the works reported in this thesis, HMR was further studied by classical molecular dynamics (MD) simulations in aqueous solution including torsional angle analysis, quantum chemical solvation e ect study by the COnductorlike Screening MOdel (COSMO), and hydrogen bond analysis (Paper I), as well as from a catalytic point of view including protonation and deprotonation studies at di erent levels of theory (Paper II). The computational LIGNOL studies in this thesis constitute a multi-level deterministic structural optimization of the following molecules: 1,1-diphenyl (2Ph), two diastereomers of 1,1,4-triphenyl (3PhR, 3PhS), 1,1,4,4-tetraphenyl (4Ph) and 1,1,4,4-tetramethyl (4Met) 1,4-diol (Paper IV) and a conformational solvation study applying MD and COSMO (Paper V). Furthermore, a computational study on hemiketals in connection with problems in the experimental work by Docent Patrik Eklund's group synthesizing the LIGNOLs based on natural products starting from HMR, is shortly described (Paper III).

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JÄKÄLA-algoritmi (Jatkuvan Äänitehojakautuman algoritmi Käytävien Äänikenttien LAskentaan) ja sen NUMO- ja APPRO-laskentayhtälöt perustuvat käytävällä olevan todellisen äänilähteen kuvalähteiden symmetriaan. NUMO on algoritmin numeerisen ratkaisun ja APPRO likiarvoratkaisun laskentayhtälö. Algoritmia johdettaessa oletettiin, että absorptiomateriaali oli jakautunut tasaisesti käytävän ääntä heijastaville pinnoille. Suorakaiteen muotoisen käytävän kuvalähdetason muunto jatkuvaksi äänitehojakautumaksi sisältää kolme muokkausvaihetta. Aluksi suorakaiteen kuvalähdetaso muunnetaan neliön muotoiseksi. Seuraavaksi neliön muotoisen kuvalähdetason samanarvoiset kuvalähteet siirretään koordinaattiakselille diskreetiksi kuvalähdejonoksi. Lopuksi kuvalähdejono muunnetaan jatkuvaksi äänitehojakautumaksi, jolloin käytävän vastaanottopisteen äänenpainetaso voidaan laskea integroimalla jatkuvan äänitehojakautuman yli. JÄKÄLA-algoritmin validiteetin toteamiseksi käytettiin testattua kaupallista AKURI-ohjelmaa. AKURI-ohjelma antoi myös hyvän käsityksen siitä, miten NUMO- ja APPRO-yhtälöillä lasketut arvot mahdollisesti eroavat todellisilla käytävillä mitatuista arvoista. JÄKÄLA-algoritmin NUMO- ja APPRO-yhtälöitä testattiin myös vertaamalla niiden antamia tuloksia kolmen erityyppisen käytävän äänenpainetasomittauksiin. Tässä tutkimuksessa on osoitettu, että akustisen kuvateorian pohjalta on mahdollista johtaa laskenta-algoritmi, jota voidaan soveltaa pitkien käytävien äänikenttien pika-arvioinnissa paikan päällä. Sekä teoreettinen laskenta että käytännön äänenpainetasomittaukset todellisilla käytävillä osoittivat, että JÄKÄLA-algoritmin yhtälöiden ennustustarkkuus oli erinomainen ideaalikäytävillä ja hyvä niillä todellisilla käytävillä, joilla ei ollut ääntä heijastavia rakenteita. NUMO- ja APPRO-yhtälöt näyttäisivät toimivan hyvin käytävillä, joiden poikkileikkaus oli lähes neliön muotoinen ja joissa pintojen suurin absorptiokerroin oli korkeintaan kymmenen kertaa pienintä absorptiokerrointa suurempi. NUMO- ja APPRO-yhtälöiden suurin puute on, etteivät ne ota huomioon pintojen erilaisia absorptiokertoimia eivätkä esineistä heijastuvia ääniä. NUMO- ja APPRO- laskentayhtälöt poikkesivat mitatuista arvoista eniten käytävillä, joilla kahden vastakkaisen pinnan absorptiokerroin oli hyvin suuri ja toisen pintaparin hyvin pieni, ja käytävillä, joissa oli massiivisia, ääntä heijastavia pilareita ja palkkeja. JÄKÄLA-algoritmin NUMO- ja APPRO-yhtälöt antoivat tutkituilla käytävillä kuitenkin selvästi tarkempia arvoja kuin Kuttruffin likiarvoyhtälö ja tilastollisen huoneakustiikan perusyhtälö. JÄKÄLA-algoritmin laskentatarkkuutta on testattu vain neljällä todellisella käytävällä. Algoritmin kehittämiseksi tulisi jatkossa käytävän vastakkaisia pintoja ja niiden absorptiokertoimia käsitellä laskennassa pareittain. Algoritmin validiteetin varmistamiseksi on mittauksia tehtävä lisää käytävillä, joiden absorptiomateriaalien jakautumat poikkeavat toisistaan.

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In this study we discuss the electronic, structural, and optical properties of titanium dioxide nanoparticles, and also the properties of Ni(II) diimine dithiolato complexes as dyes in dye-sensitized TiO2 based solar cells. The abovementioned properties have been modeled by using computational codes based on the density functional theory. The results achieved show slight evidence on the structure-dependent band gap broadening, and clear blue-shifts in absorption spectra and refractive index functions of ultra-small TiO2 particles. It is also shown that these properties are strongly dependent on the shape of the nanoparticles. Regarding the Ni(II) diimine dithiolato complexes as dyes in dye-sensitized TiO2 based solar cells, it is shown that based on the experimental electrochemical investigation and DFT studies all studied diimine derivatives could serve as potential candidates for the light harvesting, but the e ciencies of the dyes studied are not very promising.

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This study combines several projects related to the flows in vessels with complex shapes representing different chemical apparata. Three major cases were studied. The first one is a two-phase plate reactor with a complex structure of intersecting micro channels engraved on one plate which is covered by another plain plate. The second case is a tubular microreactor, consisting of two subcases. The first subcase is a multi-channel two-component commercial micromixer (slit interdigital) used to mix two liquid reagents before they enter the reactor. The second subcase is a micro-tube, where the distribution of the heat generated by the reaction was studied. The third case is a conventionally packed column. However, flow, reactions or mass transfer were not modeled. Instead, the research focused on how to describe mathematically the realistic geometry of the column packing, which is rather random and can not be created using conventional computeraided design or engineering (CAD/CAE) methods. Several modeling approaches were used to describe the performance of the processes in the considered vessels. Computational fluid dynamics (CFD) was used to describe the details of the flow in the plate microreactor and micromixer. A space-averaged mass transfer model based on Fick’s law was used to describe the exchange of the species through the gas-liquid interface in the microreactor. This model utilized data, namely the values of the interfacial area, obtained by the corresponding CFD model. A common heat transfer model was used to find the heat distribution in the micro-tube. To generate the column packing, an additional multibody dynamic model was implemented. Auxiliary simulation was carried out to determine the position and orientation of every packing element in the column. This data was then exported into a CAD system to generate desirable geometry, which could further be used for CFD simulations. The results demonstrated that the CFD model of the microreactor could predict the flow pattern well enough and agreed with experiments. The mass transfer model allowed to estimate the mass transfer coefficient. Modeling for the second case showed that the flow in the micromixer and the heat transfer in the tube could be excluded from the larger model which describes the chemical kinetics in the reactor. Results of the third case demonstrated that the auxiliary simulation could successfully generate complex random packing not only for the column but also for other similar cases.

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A linear prediction procedure is one of the approved numerical methods of signal processing. In the field of optical spectroscopy it is used mainly for extrapolation known parts of an optical signal in order to obtain a longer one or deduce missing signal samples. The first is needed particularly when narrowing spectral lines for the purpose of spectral information extraction. In the present paper the coherent anti-Stokes Raman scattering (CARS) spectra were under investigation. The spectra were significantly distorted by the presence of nonlinear nonresonant background. In addition, line shapes were far from Gaussian/Lorentz profiles. To overcome these disadvantages the maximum entropy method (MEM) for phase spectrum retrieval was used. The obtained broad MEM spectra were further underwent the linear prediction analysis in order to be narrowed.