Fourier transform convolution integrals applied to generalized Born molecular volume.

Generalized Born methods are currently among the solvation models most commonly used for biological applications. We reformulate the generalized Born molecular volume method initially described by (Lee et al, 2003, J Phys Chem, 116, 10606; Lee et al, 2003, J Comp Chem, 24, 1348) using fast Fourier transform convolution integrals. Changes in the initial method are discussed and analyzed. Finally, the method is extensively checked with snapshots from common molecular modeling applications: binding free energy computations and docking. Biologically relevant test systems are chosen, including 855-36091 atoms. It is clearly demonstrated that, precision-wise, the proposed method performs as good as the original, and could better benefit from hardware accelerated boards.

On the inverse windowed Fourier transform

The inversion problem concerning the windowed Fourier transform is considered. It is shown that, out of the infinite solutions that the problem admits, the windowed Fourier transform is the "optimal" solution according to a maximum-entropy selection criterion.

Monitoring of crystallization processes by using infrared spectroscopy and multivariate methods

Väitöstutkimuksessa on tarkasteltuinfrapunaspektroskopian ja monimuuttujaisten aineistonkäsittelymenetelmien soveltamista kiteytysprosessin monitoroinnissa ja kidemäisen tuotteen analysoinnissa. Parhaillaan kiteytysprosessitutkimuksessa maailmanlaajuisesti tutkitaan intensiivisesti erilaisten mittausmenetelmien soveltamista kiteytysprosessin ilmiöidenjatkuvaan mittaamiseen niin nestefaasista kuin syntyvistä kiteistäkin. Lisäksi tuotteen karakterisointi on välttämätöntä tuotteen laadun varmistamiseksi. Erityisesti lääkeaineiden valmistuksessa kiinnostusta tämäntyyppiseen tutkimukseen edistää Yhdysvaltain elintarvike- ja lääkeaineviraston (FDA) prosessianalyyttisiintekniikoihin (PAT) liittyvä ohjeistus, jossa määritellään laajasti vaatimukset lääkeaineiden valmistuksessa ja tuotteen karakterisoinnissa tarvittaville mittauksille turvallisten valmistusprosessien takaamiseksi. Jäähdytyskiteytyson erityisesti lääketeollisuudessa paljon käytetty erotusmenetelmä kiinteän raakatuotteen puhdistuksessa. Menetelmässä puhdistettava kiinteä raaka-aine liuotetaan sopivaan liuottimeen suhteellisen korkeassa lämpötilassa. Puhdistettavan aineen liukoisuus käytettävään liuottimeen laskee lämpötilan laskiessa, joten systeemiä jäähdytettäessä liuenneen aineen konsentraatio prosessissa ylittää liukoisuuskonsentraation. Tällaiseen ylikylläiseen systeemiin pyrkii muodostumaan uusia kiteitä tai olemassa olevat kiteet kasvavat. Ylikylläisyys on yksi tärkeimmistä kidetuotteen laatuun vaikuttavista tekijöistä. Jäähdytyskiteytyksessä syntyvän tuotteen ominaisuuksiin voidaan vaikuttaa mm. liuottimen valinnalla, jäähdytyprofiililla ja sekoituksella. Lisäksi kiteytysprosessin käynnistymisvaihe eli ensimmäisten kiteiden muodostumishetki vaikuttaa tuotteen ominaisuuksiin. Kidemäisen tuotteen laatu määritellään kiteiden keskimääräisen koon, koko- ja muotojakaumansekä puhtauden perusteella. Lääketeollisuudessa on usein vaatimuksena, että tuote edustaa tiettyä polymorfimuotoa, mikä tarkoittaa molekyylien kykyä järjestäytyä kidehilassa usealla eri tavalla. Edellä mainitut ominaisuudet vaikuttavat tuotteen jatkokäsiteltävyyteen, kuten mm. suodattuvuuteen, jauhautuvuuteen ja tabletoitavuuteen. Lisäksi polymorfiamuodolla on vaikutusta moniin tuotteen käytettävyysominaisuuksiin, kuten esim. lääkeaineen liukenemisnopeuteen elimistössä. Väitöstyössä on tutkittu sulfatiatsolin jäähdytyskiteytystä käyttäen useita eri liuotinseoksia ja jäähdytysprofiileja sekä tarkasteltu näiden tekijöiden vaikutustatuotteen laatuominaisuuksiin. Infrapunaspektroskopia on laajalti kemian alan tutkimuksissa sovellettava menetelmä. Siinä mitataan tutkittavan näytteenmolekyylien värähtelyjen aiheuttamia spektrimuutoksia IR alueella. Tutkimuksessa prosessinaikaiset mittaukset toteutettiin in-situ reaktoriin sijoitettavalla uppoanturilla käyttäen vaimennettuun kokonaisheijastukseen (ATR) perustuvaa Fourier muunnettua infrapuna (FTIR) spektroskopiaa. Jauhemaiset näytteet mitattiin off-line diffuusioheijastukseen (DRIFT) perustuvalla FTIR spektroskopialla. Monimuuttujamenetelmillä (kemometria) voidaan useita satoja, jopa tuhansia muuttujia käsittävä spektridata jalostaa kvalitatiiviseksi (laadulliseksi) tai kvantitatiiviseksi (määrälliseksi) prosessia kuvaavaksi informaatioksi. Väitöstyössä tarkasteltiin laajasti erilaisten monimuuttujamenetelmien soveltamista mahdollisimman monipuolisen prosessia kuvaavan informaation saamiseksi mitatusta spektriaineistosta. Väitöstyön tuloksena on ehdotettu kalibrointirutiini liuenneen aineen konsentraation ja edelleen ylikylläisyystason mittaamiseksi kiteytysprosessin aikana. Kalibrointirutiinin kehittämiseen kuuluivat aineiston hyvyyden tarkastelumenetelmät, aineiston esikäsittelymenetelmät, varsinainen kalibrointimallinnus sekä mallin validointi. Näin saadaan reaaliaikaista informaatiota kiteytysprosessin ajavasta voimasta, mikä edelleen parantaa kyseisen prosessin tuntemusta ja hallittavuutta. Ylikylläisyystason vaikutuksia syntyvän kidetuotteen laatuun seurattiin usein kiteytyskokein. Työssä on esitetty myös monimuuttujaiseen tilastolliseen prosessinseurantaan perustuva menetelmä, jolla voidaan ennustaa spontaania primääristä ytimenmuodostumishetkeä mitatusta spektriaineistosta sekä mahdollisesti päätellä ydintymisessä syntyvä polymorfimuoto. Ehdotettua menetelmää hyödyntäen voidaan paitsi ennakoida kideytimien muodostumista myös havaita mahdolliset häiriötilanteet kiteytysprosessin alkuhetkillä. Syntyvää polymorfimuotoa ennustamalla voidaan havaita ei-toivotun polymorfin ydintyminen,ja mahdollisesti muuttaa kiteytyksen ohjausta halutun polymorfimuodon saavuttamiseksi. Monimuuttujamenetelmiä sovellettiin myös kiteytyspanosten välisen vaihtelun määrittämiseen mitatusta spektriaineistosta. Tämäntyyppisestä analyysistä saatua informaatiota voidaan hyödyntää kiteytysprosessien suunnittelussa ja optimoinnissa. Väitöstyössä testattiin IR spektroskopian ja erilaisten monimuuttujamenetelmien soveltuvuutta kidetuotteen polymorfikoostumuksen nopeaan määritykseen. Jauhemaisten näytteiden luokittelu eri polymorfeja sisältäviin näytteisiin voitiin tehdä käyttäen tarkoitukseen soveltuvia monimuuttujaisia luokittelumenetelmiä. Tämä tarjoaa nopean menetelmän jauhemaisen näytteen polymorfikoostumuksen karkeaan arviointiin, eli siihen mitä yksittäistä polymorfia kyseinen näyte pääasiassa sisältää. Varsinainen kvantitatiivinen analyysi, eli sen selvittäminen paljonko esim. painoprosentteina näyte sisältää eri polymorfeja, vaatii kaikki polymorfit kattavan fysikaalisen kalibrointisarjan, mikä voi olla puhtaiden polymorfien huonon saatavuuden takia hankalaa.

An infrared spectral signature of human lymphocyte subpopulations from peripheral blood.

Metastatic melanomas are frequently refractory to most adjuvant therapies such as chemotherapies and radiotherapies. Recently, immunotherapies have shown good results in the treatment of some metastatic melanomas. Immune cell infiltration in the tumor has been associated with successful immunotherapy. More generally, tumor infiltrating lymphocytes (TILs) in the primary tumor and in metastases of melanoma patients have been demonstrated to correlate positively with favorable clinical outcomes. Altogether, these findings suggest the importance of being able to identify, quantify and characterize immune infiltration at the tumor site for a better diagnostic and treatment choice. In this paper, we used Fourier Transform Infrared (FTIR) imaging to identify and quantify different subpopulations of T cells: the cytotoxic T cells (CD8+), the helper T cells (CD4+) and the regulatory T cells (T reg). As a proof of concept, we investigated pure populations isolated from human peripheral blood from 6 healthy donors. These subpopulations were isolated from blood samples by magnetic labeling and purities were assessed by Fluorescence Activated Cell Sorting (FACS). The results presented here show that Fourier Transform Infrared (FTIR) imaging followed by supervised Partial Least Square Discriminant Analysis (PLS-DA) allows an accurate identification of CD4+ T cells and CD8+ T cells (>86%). We then developed a PLS regression allowing the quantification of T reg in a different mix of immune cells (e.g. Peripheral Blood Mononuclear Cells (PBMCs)). Altogether, these results demonstrate the sensitivity of infrared imaging to detect the low biological variability observed in T cell subpopulations.

Etude de la composition initiale et du vieillissement des traces digitales: vers le développement d'une méthode de datation?

«Quel est l'âge de cette trace digitale?» Cette question est relativement souvent soulevée au tribunal ou lors d'investigations, lorsque la personne suspectée admet avoir laissé ses empreintes digitales sur une scène de crime mais prétend l'avoir fait à un autre moment que celui du crime et pour une raison innocente. Toutefois, aucune réponse ne peut actuellement être donnée à cette question, puisqu'aucune méthodologie n'est pour l'heure validée et acceptée par l'ensemble de la communauté forensique. Néanmoins, l'inventaire de cas américains conduit dans cette recherche a montré que les experts fournissent tout de même des témoignages au tribunal concernant l'âge de traces digitales, même si ceux-­‐ci sont majoritairement basés sur des paramètres subjectifs et mal documentés. Il a été relativement aisé d'accéder à des cas américains détaillés, ce qui explique le choix de l'exemple. Toutefois, la problématique de la datation des traces digitales est rencontrée dans le monde entier, et le manque de consensus actuel dans les réponses données souligne la nécessité d'effectuer des études sur le sujet. Le but de la présente recherche est donc d'évaluer la possibilité de développer une méthode de datation objective des traces digitales. Comme les questions entourant la mise au point d'une telle procédure ne sont pas nouvelles, différentes tentatives ont déjà été décrites dans la littérature. Cette recherche les a étudiées de manière critique, et souligne que la plupart des méthodologies reportées souffrent de limitations prévenant leur utilisation pratique. Néanmoins, certaines approches basées sur l'évolution dans le temps de composés intrinsèques aux résidus papillaires se sont montrées prometteuses. Ainsi, un recensement détaillé de la littérature a été conduit afin d'identifier les composés présents dans les traces digitales et les techniques analytiques capables de les détecter. Le choix a été fait de se concentrer sur les composés sébacés détectés par chromatographie gazeuse couplée à la spectrométrie de masse (GC/MS) ou par spectroscopie infrarouge à transformée de Fourier. Des analyses GC/MS ont été menées afin de caractériser la variabilité initiale de lipides cibles au sein des traces digitales d'un même donneur (intra-­‐variabilité) et entre les traces digitales de donneurs différents (inter-­‐variabilité). Ainsi, plusieurs molécules ont été identifiées et quantifiées pour la première fois dans les résidus papillaires. De plus, il a été déterminé que l'intra-­‐variabilité des résidus était significativement plus basse que l'inter-­‐variabilité, mais que ces deux types de variabilité pouvaient être réduits en utilisant différents pré-­‐ traitements statistiques s'inspirant du domaine du profilage de produits stupéfiants. Il a également été possible de proposer un modèle objectif de classification des donneurs permettant de les regrouper dans deux classes principales en se basant sur la composition initiale de leurs traces digitales. Ces classes correspondent à ce qui est actuellement appelé de manière relativement subjective des « bons » ou « mauvais » donneurs. Le potentiel d'un tel modèle est élevé dans le domaine de la recherche en traces digitales, puisqu'il permet de sélectionner des donneurs représentatifs selon les composés d'intérêt. En utilisant la GC/MS et la FTIR, une étude détaillée a été conduite sur les effets de différents facteurs d'influence sur la composition initiale et le vieillissement de molécules lipidiques au sein des traces digitales. Il a ainsi été déterminé que des modèles univariés et multivariés pouvaient être construits pour décrire le vieillissement des composés cibles (transformés en paramètres de vieillissement par pré-­‐traitement), mais que certains facteurs d'influence affectaient ces modèles plus sérieusement que d'autres. En effet, le donneur, le substrat et l'application de techniques de révélation semblent empêcher la construction de modèles reproductibles. Les autres facteurs testés (moment de déposition, pression, température et illumination) influencent également les résidus et leur vieillissement, mais des modèles combinant différentes valeurs de ces facteurs ont tout de même prouvé leur robustesse dans des situations bien définies. De plus, des traces digitales-­‐tests ont été analysées par GC/MS afin d'être datées en utilisant certains des modèles construits. Il s'est avéré que des estimations correctes étaient obtenues pour plus de 60 % des traces-­‐tests datées, et jusqu'à 100% lorsque les conditions de stockage étaient connues. Ces résultats sont intéressants mais il est impératif de conduire des recherches supplémentaires afin d'évaluer les possibilités d'application de ces modèles dans des cas réels. Dans une perspective plus fondamentale, une étude pilote a également été effectuée sur l'utilisation de la spectroscopie infrarouge combinée à l'imagerie chimique (FTIR-­‐CI) afin d'obtenir des informations quant à la composition et au vieillissement des traces digitales. Plus précisément, la capacité de cette technique à mettre en évidence le vieillissement et l'effet de certains facteurs d'influence sur de larges zones de traces digitales a été investiguée. Cette information a ensuite été comparée avec celle obtenue par les spectres FTIR simples. Il en a ainsi résulté que la FTIR-­‐CI était un outil puissant, mais que son utilisation dans l'étude des résidus papillaires à des buts forensiques avait des limites. En effet, dans cette recherche, cette technique n'a pas permis d'obtenir des informations supplémentaires par rapport aux spectres FTIR traditionnels et a également montré des désavantages majeurs, à savoir de longs temps d'analyse et de traitement, particulièrement lorsque de larges zones de traces digitales doivent être couvertes. Finalement, les résultats obtenus dans ce travail ont permis la proposition et discussion d'une approche pragmatique afin d'aborder les questions de datation des traces digitales. Cette approche permet ainsi d'identifier quel type d'information le scientifique serait capable d'apporter aux enquêteurs et/ou au tribunal à l'heure actuelle. De plus, le canevas proposé décrit également les différentes étapes itératives de développement qui devraient être suivies par la recherche afin de parvenir à la validation d'une méthodologie de datation des traces digitales objective, dont les capacités et limites sont connues et documentées. -- "How old is this fingermark?" This question is relatively often raised in trials when suspects admit that they have left their fingermarks on a crime scene but allege that the contact occurred at a time different to that of the crime and for legitimate reasons. However, no answer can be given to this question so far, because no fingermark dating methodology has been validated and accepted by the whole forensic community. Nevertheless, the review of past American cases highlighted that experts actually gave/give testimonies in courts about the age of fingermarks, even if mostly based on subjective and badly documented parameters. It was relatively easy to access fully described American cases, thus explaining the origin of the given examples. However, fingermark dating issues are encountered worldwide, and the lack of consensus among the given answers highlights the necessity to conduct research on the subject. The present work thus aims at studying the possibility to develop an objective fingermark dating method. As the questions surrounding the development of dating procedures are not new, different attempts were already described in the literature. This research proposes a critical review of these attempts and highlights that most of the reported methodologies still suffer from limitations preventing their use in actual practice. Nevertheless, some approaches based on the evolution of intrinsic compounds detected in fingermark residue over time appear to be promising. Thus, an exhaustive review of the literature was conducted in order to identify the compounds available in the fingermark residue and the analytical techniques capable of analysing them. It was chosen to concentrate on sebaceous compounds analysed using gas chromatography coupled with mass spectrometry (GC/MS) or Fourier transform infrared spectroscopy (FTIR). GC/MS analyses were conducted in order to characterize the initial variability of target lipids among fresh fingermarks of the same donor (intra-­‐variability) and between fingermarks of different donors (inter-­‐variability). As a result, many molecules were identified and quantified for the first time in fingermark residue. Furthermore, it was determined that the intra-­‐variability of the fingermark residue was significantly lower than the inter-­‐variability, but that it was possible to reduce both kind of variability using different statistical pre-­‐ treatments inspired from the drug profiling area. It was also possible to propose an objective donor classification model allowing the grouping of donors in two main classes based on their initial lipid composition. These classes correspond to what is relatively subjectively called "good" or "bad" donors. The potential of such a model is high for the fingermark research field, as it allows the selection of representative donors based on compounds of interest. Using GC/MS and FTIR, an in-­‐depth study of the effects of different influence factors on the initial composition and aging of target lipid molecules found in fingermark residue was conducted. It was determined that univariate and multivariate models could be build to describe the aging of target compounds (transformed in aging parameters through pre-­‐ processing techniques), but that some influence factors were affecting these models more than others. In fact, the donor, the substrate and the application of enhancement techniques seemed to hinder the construction of reproducible models. The other tested factors (deposition moment, pressure, temperature and illumination) also affected the residue and their aging, but models combining different values of these factors still proved to be robust. Furthermore, test-­‐fingermarks were analysed with GC/MS in order to be dated using some of the generated models. It turned out that correct estimations were obtained for 60% of the dated test-­‐fingermarks and until 100% when the storage conditions were known. These results are interesting but further research should be conducted to evaluate if these models could be used in uncontrolled casework conditions. In a more fundamental perspective, a pilot study was also conducted on the use of infrared spectroscopy combined with chemical imaging in order to gain information about the fingermark composition and aging. More precisely, its ability to highlight influence factors and aging effects over large areas of fingermarks was investigated. This information was then compared with that given by individual FTIR spectra. It was concluded that while FTIR-­‐ CI is a powerful tool, its use to study natural fingermark residue for forensic purposes has to be carefully considered. In fact, in this study, this technique does not yield more information on residue distribution than traditional FTIR spectra and also suffers from major drawbacks, such as long analysis and processing time, particularly when large fingermark areas need to be covered. Finally, the results obtained in this research allowed the proposition and discussion of a formal and pragmatic framework to approach the fingermark dating questions. It allows identifying which type of information the scientist would be able to bring so far to investigators and/or Justice. Furthermore, this proposed framework also describes the different iterative development steps that the research should follow in order to achieve the validation of an objective fingermark dating methodology, whose capacities and limits are well known and properly documented.

The ABCG transporter PEC1/ABCG32 is required for the formation of the developing leaf cuticle in Arabidopsis.

The cuticle is an essential diffusion barrier on aerial surfaces of land plants whose structural component is the polyester cutin. The PERMEABLE CUTICLE1/ABCG32 (PEC1) transporter is involved in plant cuticle formation in Arabidopsis. The gpat6 pec1 and gpat4 gapt8 pec1 double and triple mutants are characterized. Their PEC1-specific contributions to aliphatic cutin composition and cuticle formation during plant development are revealed by gas chromatography/mass spectrometry and Fourier-transform infrared spectroscopy. The composition of cutin changes during rosette leaf expansion in Arabidopsis. C16:0 monomers are in higher abundance in expanding than in fully expanded leaves. The atypical cutin monomer C18:2 dicarboxylic acid is more prominent in fully expanded leaves. Findings point to differences in the regulation of several pathways of cutin precursor synthesis. PEC1 plays an essential role during expansion of the rosette leaf cuticle. The reduction of C16 monomers in the pec1 mutant during leaf expansion is unlikely to cause permeability of the leaf cuticle because the gpat6 mutant with even fewer C16:0 monomers forms a functional rosette leaf cuticle at all stages of development. PEC1/ABCG32 transport activity affects cutin composition and cuticle structure in a specific and non-redundant fashion.

Avaliação da eficiência das técnicas ESI-MS e ATR/FTIR na determinação de adulteração de BX com querosene e óleo residual

Direct infusion electrospray ionization mass spectrometry in the negative ion mode, ESI(-)-MS and Fourier transform infrared spectroscopy (FTIR) were used together with partial least squares (PLS) as a tool to determine B3 adulteration (B3 - mixture of 3% v/v of biodiesel in diesel) with kerosene and residual oil.

Preliminary data on Brazilian monofloral honey from the northeast region using FT-IR ATR spectroscopic, palynological, and color analysis

Fourier transform infrared attenuated total reflectance (FT-IR ATR) spectroscopy was used to determine 14 different measurands in northeast Brazilian honey samples. Nine different honey samples (six monofloral and three polyfloral) from 2009 obtained from the company CEARAPI underwent FT-IR ATR, palynological, color, and sensorial analysis to obtain preliminary results for these types of honey. The results showed that there are five monofloral, three bifloral, and one extrafloral honey, and also that mid-infrared spectrometry can be used as a screening method for the routine analysis of Brazilian honey, with the advantages of being rapid, nondestructive, and accurate.

Análise exploratória aplicada a espectros de reflexão total atenuada no infravermelho com transformada de Fourier (ATR-FTIR) de blendas de biodiesel/diesel

In this study, hierarchical cluster analysis (HCA) and principal component analysis (PCA) were used to classify blends produced from diesel S500 and different kinds of biodiesel produced by the TDSP methodology. The different kinds of biodiesel studied in this work were produced from three raw materials: soybean oil, waste cooking oil and hydrogenated vegetable oil. Methylic and ethylic routes were employed for the production of biodiesel. HCA and PCA were performed on the data from attenuated total reflectance Fourier transform infrared spectroscopy, showing the separation of the blends into groups according to biodiesel content present in the blends and to the kind of biodiesel used to form the mixtures.

2-(4-IODO-2,5-DIMETOXIFENIL)-N-[(2-METOXIFENIL)METIL]ETAMINA OU 25I-NBOME: CARACTERIZAÇÃO QUÍMICA DE UMA DESIGNER DRUG

Drug trafficking and the introduction of new drugs onto the illicit market are one of the main challenges of the forensic community. In this study, the chemical profile of a new designer drug, 2-(4-iodine-2,5-dimethoxyphenyl)-n-[(2-methoxyphenyl)methyl]etamine or 25I-NBOMe was explored using thin layer chromatography (TLC), ultraviolet-visible spectrophotometry (UV-Vis), attenuated total reflection with Fourier transform infrared spectroscopy(ATR-FTIR), gas chromatography mass spectrometry (GC-MS) and electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI-FT-ICR MS). First, the TLC technique was effective for identifying spots related to 25C-, 25B- and 25I-NBOMe compounds, all with the same retention factor, Rf ≈ 0.50. No spot was detected for 2,5-dimethoxy-4-bromoamphetamine, 2,5-Dimethoxy-4-chloroamphetamine or lysergic acid diethylamide compounds. ATR-FTIR preserved the physical-chemical properties of the material, whereas GC-MS and ESI-MS showed better analytical selectivity. ESI(+)FT-ICR MS was used to identify the exact mass (m/z428.1706 for the [M + H]+ ion), molecular formula (M = C18H22INO3), degree of unsaturation (DBE = 8) and the chemical structure (from collision induced dissociation, CID, experiments) of the 25I-NBOMe compound. Furthermore, the ATR-FTIR and CID results suggested the presence of isomers, where a second structure is proposed as an isomer of the 25I-NBOMe molecule.

Application of isotope-selective non-dispersive infrared spectrometry for the evaluation of the 13C-urea breath test: comparison with three concordant methods

The aim of this work was to compare the performance of isotope-selective non-dispersive infrared spectrometry (IRIS) for the 13C-urea breath test with the combination of the 14C-urea breath test (14C-UBT), urease test and histologic examination for the diagnosis of H. pylori (HP) infection. Fifty-three duodenal ulcer patients were studied. All patients were submitted to gastroscopy to detect HP by the urease test, histologic examination and 14C-UBT. To be included in the study the results of the 3 tests had to be concordant. Within one month after admission to the study the patients were submitted to IRIS with breath samples collected before and 30 min after the ingestion of 75 mg 13C-urea dissolved in 200 ml of orange juice. The samples were mailed and analyzed 11.5 (4-21) days after collection. Data were analyzed statistically by the chi-square and Mann-Whitney test and by the Spearman correlation coefficient. Twenty-six patients were HP positive and 27 negative. There was 100% agreement between the IRIS results and the HP status determined by the other three methods. Using a cutoff value of delta-over-baseline (DOB) above 4.0 the IRIS showed a mean value of 19.38 (minimum = 4.2, maximum = 41.3, SD = 10.9) for HP-positive patients and a mean value of 0.88 (minimum = 0.10, maximum = 2.5, SD = 0.71) for negative patients. Using a cutoff value corresponding to 0.800% CO2/weight (kg), the 14C-UBT showed a mean value of 2.78 (minimum = 0.89, maximum = 5.22, SD = 1.18) in HP-positive patients. HP-negative patients showed a mean value of 0.37 (minimum = 0.13, maximum = 0.77, SD = 0.17). IRIS is a low-cost, easy to manage, highly sensitive and specific test for H. pylori detection. Storing and mailing the samples did not interfere with the performance of the test.

Critical analysis of autoregressive and fast Fourier transform markers of cardiovascular variability in rats and humans

The autonomic nervous system plays an important role in physiological and pathological conditions, and has been extensively evaluated by parametric and non-parametric spectral analysis. To compare the results obtained with fast Fourier transform (FFT) and the autoregressive (AR) method, we performed a comprehensive comparative study using data from humans and rats during pharmacological blockade (in rats), a postural test (in humans), and in the hypertensive state (in both humans and rats). Although postural hypotension in humans induced an increase in normalized low-frequency (LFnu) of systolic blood pressure, the increase in the ratio was detected only by AR. In rats, AR and FFT analysis did not agree for LFnu and high frequency (HFnu) under basal conditions and after vagal blockade. The increase in the LF/HF ratio of the pulse interval, induced by methylatropine, was detected only by FFT. In hypertensive patients, changes in LF and HF for systolic blood pressure were observed only by AR; FFT was able to detect the reduction in both blood pressure variance and total power. In hypertensive rats, AR presented different values of variance and total power for systolic blood pressure. Moreover, AR and FFT presented discordant results for LF, LFnu, HF, LF/HF ratio, and total power for pulse interval. We provide evidence for disagreement in 23% of the indices of blood pressure and heart rate variability in humans and 67% discordance in rats when these variables are evaluated by AR and FFT under physiological and pathological conditions. The overall disagreement between AR and FFT in this study was 43%.

Far infrared spectroscopy of heavy fermion superconductor CeCoIn5

The optical response to far infrared radiation has been measured on a mosaic of heavy fermion CeColnssingle crystals. The superconducting transition temperature of the crystals has been determined by van der Pauw resistivity and ac-susceptibility measurements as Tc = 2.3 K. The optical measurements were taken above and below the transition temperature using a 3He cryostat and step and integrate Martin-Puplett type polarizing interferometer. The absolute reflectance of the heavy fermion CeColns in the superconducting state in range (0, 100)cm-1 was calculated from the measured thermal reflectance, using the normal state data of Singley et al and a low frequency extrapolation for a metallic material in the Hagen-Rubens regime. By means of Kramers-Kronig analysis the absolute reflectance was used to calculate the optical conductivity of the sample. The real part of the calculated complex conductivity 0-(w) ofCeColns indicates a possible opening of an energy gap close to 50 em-I.

Far infrared spectroscopy of heavy fermion superconductor CeCoIn5 /

The optical response to far infrared radiation has been measured on a mosaic of heavy fermion CeCoIns single crystals. The superconducting transition temperature of the crystals has been determined by van der Pauw resistivity and ac-susceptibility measurements as Tc = 2.3 K. The optical measurements were taken above and below the transition temperature using a ^He cryostat and step and integrate Martin-Puplett type polarizing interferometer. The absolute reflectance of the heavy fermion CeCoIns in the superconducting state in range (0, 100)cm~^ was calculated from the measured thermal reflectance, using the normal state data of Singley et al and a low frequency extrapolation for a metallic material in the Hagen-Rubens regime. By means of Kramers-Kronig analysis the absolute reflectance was used to calculate the optical conductivity of the sample. The real part of the calculated complex conductivity a{u)) of CeCoIns indicates a possible opening of an energy gap close to 50 cm~^.