scholarly journals From Metabolomics to Fluxomics: A Computational Procedure to Translate Metabolite Profiles into Metabolic Fluxes

2015 ◽  
Vol 108 (1) ◽  
pp. 163-172 ◽  
Author(s):  
Sonia Cortassa ◽  
Viviane Caceres ◽  
Lauren N. Bell ◽  
Brian O’Rourke ◽  
Nazareno Paolocci ◽  
...  
Keyword(s):  
Computational Procedure ◽  
Metabolic Fluxes ◽  
Metabolite Profiles

A New Computational Procedure for Heat Transfer and Pressure Drop During Refrigerant Condensation Inside Enhanced Tubes

1999 ◽  
Vol 6 (6) ◽  
pp. 441-456 ◽  
Author(s):  
Luca Doretti ◽  
Luisa Rossetto ◽  
Giovanni A. Longo ◽  
Alberto Cavallini ◽  
Davide Del Col
Keyword(s):  
Heat Transfer ◽  
Pressure Drop ◽  
Computational Procedure ◽  
Enhanced Tubes

A New Computational Procedure to Predict Transient Hydroplaning Performance of a Tire

2001 ◽  
Vol 29 (1) ◽  
pp. 2-22 ◽  
Author(s):  
T. Okano ◽  
M. Koishi
Keyword(s):  
Complex Geometry ◽  
Fluid Flows ◽  
Computational Procedure ◽  
Vehicle Body ◽  
Fluid Viscosity ◽  
Safe Driving ◽  
Transient Phenomena ◽  
Vehicle Velocity ◽  
Fixed Reference ◽  
Volume Method

Abstract “Hydroplaning characteristics” is one of the key functions for safe driving on wet roads. Since hydroplaning depends on vehicle velocity as well as the tire construction and tread pattern, a predictive simulation tool, which reflects all these effects, is required for effective and precise tire development. A numerical analysis procedure predicting the onset of hydroplaning of a tire, including the effect of vehicle velocity, is proposed in this paper. A commercial explicit-type FEM (finite element method)/FVM (finite volume method) package is used to solve the coupled problems of tire deformation and flow of the surrounding fluid. Tire deformations and fluid flows are solved, using FEM and FVM, respectively. To simulate transient phenomena effectively, vehicle-body-fixed reference-frame is used in the analysis. The proposed analysis can accommodate 1) complex geometry of the tread pattern and 2) rotational effect of tires, which are both important functions of hydroplaning simulation, and also 3) velocity dependency. In the present study, water is assumed to be compressible and also a laminar flow, indeed the fluid viscosity, is not included. To verify the effectiveness of the method, predicted hydroplaning velocities for four different simplified tread patterns are compared with experimental results measured at the proving ground. It is concluded that the proposed numerical method is effective for hydroplaning simulation. Numerical examples are also presented in which the present simulation methods are applied to newly developed prototype tires.

Spatial temperature distribution in CW CO2 laser photosensitized reactions

1984 ◽  
Vol 49 (6) ◽  
pp. 1354-1359 ◽  
Author(s):  
Pavel Kubát ◽  
Josef Pola
Keyword(s):  
Temperature Distribution ◽  
Chemical Reactions ◽  
Co2 Laser ◽  
Computational Procedure ◽  
Heat Convection ◽  
Inert Gas ◽  
Spatial Temperature Distribution ◽  
Cw Co2 Laser ◽  
Spatial Temperature

The temperature distribution in gaseous SF6 and SF6-inert gas samples under irradiation with cw CO2 laser measured by a thermocouple technique is confronted with the results of a computational procedure neglecting heat convection. The results are helpful in understanding the effect of the inert gas on the distribution of temperature and the size of the reacting hot volume in the cw laser-photosensitized chemical reactions.

Dependence between calculated flexibility of lamellas of layered materials and their ability to undergo intercalation reactions

1991 ◽  
Vol 56 (12) ◽  
pp. 2859-2868 ◽  
Author(s):  
Jiří Votinský ◽  
Ludvík Beneš
Keyword(s):  
Computational Procedure ◽  
Layered Materials ◽  
Space Group

A computational procedure has been suggested enabling estimates of the flexibility of individual layered materials from their crystallographical structure. The data about flexibility of layers have been obtained by calculation for compounds of the type Q2Y3 (Q = SbIII, BiIII; Y = Se-II, Te-II; space group of symmetry R3m), MPS3 (M = MnII, FeII, CoII, NiII, CdII,C2/m), TX2 (T = NbIV, TaIV, MoV; X = S-II, Se-II; P63/mmc), FeOCl (Pmnm), Zr(HPO4)2 (P21/n) and ROPO4 (R = VV, NbV, Mo; P4/n). The flexibility of the layers of these compounds increases in the order: Q2Y3 << MPS3 < TX2 < FeOCl = Zr(HPO4)2 < ROPO4. The same trend is observed for the ability of these compounds to form intercalates. In most of the structures given a distinct anisotropy of flexibility has been found by the calculation.

scholarly journals NMR Metabolite Profiles in Male Meat-Eaters, Fish-Eaters, Vegetarians and Vegans, and Comparison with MS Metabolite Profiles

Metabolites ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 121
Author(s):  
Julie A. Schmidt ◽  
Georgina K. Fensom ◽  
Sabina Rinaldi ◽  
Augustin Scalbert ◽  
Marc J. Gunter ◽  
...  
Keyword(s):  
Fatty Acids ◽  
Clinical Chemistry ◽  
Saturated Fatty Acids ◽  
Density Lipoprotein ◽  
Diet Group ◽  
Gas Liquid Chromatography ◽  
Very Low Density Lipoproteins ◽  
Animal Products ◽  
Total N ◽  
Metabolite Profiles

Metabolomics may help to elucidate mechanisms underlying diet-disease relationships and identify novel risk factors for disease. To inform the design and interpretation of such research, evidence on diet-metabolite associations and cross-assay comparisons is needed. We aimed to compare nuclear magnetic resonance (NMR) metabolite profiles between meat-eaters, fish-eaters, vegetarians and vegans, and to compare NMR measurements to those from mass spectrometry (MS), clinical chemistry and capillary gas-liquid chromatography (GC). We quantified 207 serum NMR metabolite measures in 286 male participants of the European Prospective Investigation into Cancer and Nutrition (EPIC)-Oxford cohort. Using univariate and multivariate analyses, we found that metabolite profiles varied by diet group, especially for vegans; the main differences compared to meat-eaters were lower levels of docosahexaenoic acid, total n-3 and saturated fatty acids, cholesterol and triglycerides in very-low-density lipoproteins, various lipid factions in high-density lipoprotein, sphingomyelins, tyrosine and creatinine, and higher levels of linoleic acid, total n-6, polyunsaturated fatty acids and alanine. Levels in fish-eaters and vegetarians differed by metabolite measure. Concentrations of 13 metabolites measured using both NMR and MS, clinical chemistry or GC were mostly similar. In summary, vegans’ metabolite profiles were markedly different to those of men consuming animal products. The studied metabolomics platforms are complementary, with limited overlap between metabolite classes.

scholarly journals MBRS-69. METABOLITE PROFILING OF SHH MEDULLOBLASTOMA IDENTIFIES A SUBSET OF CHILDHOOD TUMOURS ENRICHED FOR HIGH-RISK MOLECULAR BIOMARKERS AND CLINICAL FEATURES

2020 ◽  
Vol 22 (Supplement_3) ◽  
pp. iii410-iii410
Author(s):  
Christopher Bennett ◽  
Sarah Kohe ◽  
Florence Burte ◽  
Heather Rose ◽  
Debbie Hicks ◽  
...  
Keyword(s):  
High Risk ◽  
Metabolite Profiling ◽  
Unmet Need ◽  
Magic Angle Spinning ◽  
Molecular Biomarkers ◽  
Mycn Amplification ◽  
Resonance Spectroscopy ◽  
Magic Angle ◽  
Metabolite Profiles ◽  
Cluster 2

Abstract SHH medulloblastoma patients have a variable prognosis. Infants (&lt;3–5 years at diagnosis) are associated with a good prognosis, while disease-course in childhood is associated with specific prognostic biomarkers (MYCN amplification, TP53 mutation, LCA histology; all high-risk). There is an unmet need to identify prognostic subgroups of SHH tumours rapidly in the clinical setting, to aid in real-time risk stratification and disease management. Metabolite profiling is a powerful technique for characterising tumours. High resolution magic angle spinning NMR spectroscopy (HR-MAS) can be performed on frozen tissue samples and provides high quality metabolite information. We therefore assessed whether metabolite profiles could identify subsets of SHH tumours with prognostic potential. Metabolite concentrations of 22 SHH tumours were acquired by HR-MAS and analysed using unsupervised hierarchical clustering. Methylation profiling assigned the infant and childhood SHH subtypes, and clinical and molecular features were compared between clusters. Two clusters were observed. A significantly higher concentration of lipids was observed in Cluster 1 (t-test, p=0.012). Cluster 1 consisted entirely of childhood-SHH whilst Cluster 2 included both childhood-SHH and infant-SHH subtypes. Cluster 1 was enriched for high-risk markers - LCA histology (3/7 v. 0/5), MYCN amplification (2/7 v. 0/5), TP53 mutations (3/7 v. 1/5) and metastatic disease - whilst having a lower proportion of TERT mutations (0/7 v. 2/5) than Cluster 2. These pilot results suggest that (i) it is possible to identify childhood-SHH patients linked to high-risk clinical and molecular biomarkers using metabolite profiles and (ii) these may be detected non-invasively in vivo using magnetic-resonance spectroscopy.

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