Long-term opioid medication profile of European adult spinal deformity patients: minimum five years follow-up study.

BACKGROUND CONTEXT: There remains significant variability in the use of postoperative opioids. On one end, it is proven that appropriate pain control is a critical aspect of patient management; on the other end, past few decades have been associated with major increases in opioid-related overdoses and addiction treatment. We hypothesized that several pre- and postoperative risk factors affecting long-term opioid use could be identified. PURPOSE: Evaluation of factors associated with minimum 5-year postoperative opioid use following adult spinal deformity surgery. STUDY DESIGN/SETTING: Prospectively followed study group database. PATIENT SAMPLE: Adult spinal deformity patients who underwent elective spine surgery between 2009 and 2016 were included. OUTCOME MEASURES: Opioid usage or otherwise at minimum 5 years follow-up. Use of nonopioid analgesics, weak and strong opioids METHODS: Retrospective analysis of patients undergoing elective spinal deformity surgery. A total of 37 factors comprising patient characteristics, radiographic measurements, operative details, preoperative and early postoperative opioid use, and mechanical complications and revisions were analyzed. Details on identified factors were provided. RESULTS: A total of 265 patients (215F, 50M) from five sites were included. The mean follow-up duration was 68.4±11.7 (60-102) months. On average, 10.6±3.5 levels were fused. Preoperatively, 64 (24.2%) patients were using opioids. The rate of opioid users increased to 33.6% at 6 weeks and decreased to 21.5% at 6 months. During follow-up, there were patients who discontinued opioids, while others have started and/or restarted using opioids. As a result, 59 (22.3%) patients were still on opioids at the latest follow-up. Multivariate analyses showed that factors independently affecting opioid use at an average of 68 months postoperatively, in order of significance, were opioid use at sixth weeks, preoperative opioid use and opioid use at sixth months with the odds ratios of 2.88, 2.51, and 2.38 respectively. At these time points, factors such as age, number of comorbidities, tobacco use, the time of the last prior spine surgery and postoperative sagittal plane alignment affected opioid usage rates. CONCLUSIONS: Opioid usage at 6 weeks was found to be more predictive of long-term opioid use compared to preoperative use. Patients should be well informed to have realistic expectations regarding opioid use when considering adult spinal deformity surgery.

Sensing Apps and Public Data Sets for Digital Phenotyping of Mental Health: Systematic Review.

BACKGROUND: Mental disorders are normally diagnosed exclusively on the basis of symptoms, which are identified from patients' interviews and self-reported experiences. To make mental health diagnoses and monitoring more objective, different solutions have been proposed such as digital phenotyping of mental health (DPMH), which can expand the ability to identify and monitor health conditions based on the interactions of people with digital technologies. OBJECTIVE: This article aims to identify and characterize the sensing applications and public data sets for DPMH from a technical perspective. METHODS: We performed a systematic review of scientific literature and data sets. We searched 8 digital libraries and 20 data set repositories to find results that met the selection criteria. We conducted a data extraction process from the selected articles and data sets. For this purpose, a form was designed to extract relevant information, thus enabling us to answer the research questions and identify open issues and research trends. RESULTS: A total of 31 sensing apps and 8 data sets were identified and reviewed. Sensing apps explore different context data sources (eg, positioning, inertial, ambient) to support DPMH studies. These apps are designed to analyze and process collected data to classify (n=11) and predict (n=6) mental states/disorders, and also to investigate existing correlations between context data and mental states/disorders (n=6). Moreover, general-purpose sensing apps are developed to focus only on contextual data collection (n=9). The reviewed data sets contain context data that model different aspects of human behavior, such as sociability, mood, physical activity, sleep, with some also being multimodal. CONCLUSIONS: This systematic review provides in-depth analysis regarding solutions for DPMH. Results show growth in proposals for DPMH sensing apps in recent years, as opposed to a scarcity of public data sets. The review shows that there are features that can be measured on smart devices that can act as proxies for mental status and well-being; however, it should be noted that the combined evidence for high-quality features for mental states remains limited. DPMH presents a great perspective for future research, mainly to reach the needed maturity for applications in clinical settings.

Morita-Baylis-Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia.

Giardiasis is a neglected disease, and there is a need for new molecules with less side effects and better activity against resistant strains. This work describes the evaluation of the giardicidal activity of thymol derivatives produced from the Morita-Baylis-Hillman reaction. Thymol acrylate was reacted with different aromatic aldehydes, using 1,4-diazabicyclo[2.2.2]octane (DABCO) as a catalyst. Eleven adducts (8 of them unpublished) with yields between 58 and 80% were obtained from this reaction, which were adequately characterized. The in silico prediction showed theoretical bioavailability after oral administration as well as antiparasitic activity against Giardia lamblia. Compound 4 showed better biological activity against G. lamblia. In addition to presenting antigiardial activity 24 times better than thymol, this MBHA was obtained in a short reaction time (3 h) with a yield (80%) superior to the other investigated molecules. The molecule was more active than the precursors (thymol and MBHA 12) and did not show cytotoxicity against HEK-293 or HT-29 cells. In conclusion, this study presents a new class of drugs with better antigiardial activity in relation to thymol, acting as a basis for the synthesis of new bioactive molecules. Molecular hybridization technique combined with the Morita-Baylis-Hillman reaction provided new thymol derivatives with giardicidal activity superior to the precursor molecules.

The Association Between the Utilization of Traction and Postoperative Complications Following Growing Rod Instrumentation for Early-onset Scoliosis.

BACKGROUND: Preoperative and/or intraoperative traction have been proposed as adjunctive methods to limit complications associated with growth-friendly instrumentation for early-onset scoliosis (EOS). By gradually correcting the deformity before instrumentation, traction can, theoretically, allow for better overall correction without the complications associated with the immediate intraoperative correction. The purpose of this multicenter study was to investigate the association between preoperative/intraoperative traction and complications following growth-friendly instrumentation for EOS. METHODS: Patients with EOS who underwent growth rod instrumentation before 2017 were identified from 2 registries. Patients were divided into 2 groups: preoperative traction group versus no preoperative traction group. A subgroup analysis was done to compare intraoperative traction only versus no traction. Data was collected on any postoperative complication from implantation to up to 2 years postimplantation. RESULTS: Of 381 patients identified, 57 (15%) and 69 (18%) patients received preoperative and intraoperative traction, respectively. After adjusting for etiology and degree of kyphosis, there was no evidence to suggest that preoperative halo traction reduced the risk of any complication following surgical intervention. Although not statistically significant, a subgroup analysis of patients with severe curves demonstrated a trend toward a markedly reduced hardware failure rate in patients undergoing preoperative halo traction [preoperative traction: 1 (3.1%) vs. no preoperative traction: 11 (14.7%), P=0.083]. Nonidiopathic, hyperkyphotic patients treated with intraoperative traction were 61% less likely to experience any postoperative complication (P=0.067) and were 74% (P=0.091) less likely to experience an unplanned return to the operating room when compared with patients treated without traction. CONCLUSIONS: This multicenter study with a large sample size provides the best evidence to date of the association between the use of traction and postoperative complications. Our results justify the need for future Level I studies aimed at characterizing the complete benefit and risk profile for the use of traction in surgical intervention for EOS. LEVEL OF EVIDENCE: Level III.

Evaluation Through Transcutaneous Tissue Oximetry (Near Infrared Spectroscopy) of Spinal Cord Stimulation in Patients With Complex Regional Pain Syndrome Type I.

OBJECTIVE: One of the physiopathological hypothesis behind complex regional pain syndrome (CRPS) type I involves the deep-tissue hypoxia of the affected areas. Spinal cord stimulation (SCS) appears to be effective in the treatment of these patients. We evaluated whether ESCS modifies tissue oxygen saturation (StO2 ) measured with near-infrared spectroscopy (NIRS) in the affected limbs in patients diagnosed with CRPS type I. MATERIALS AND METHODS: Nonrandomized, cross-sectional study that evaluated 16 patients with CRPS type I who were receiving SCS applied to the posterior cords. NIRS was used to evaluate baseline StO2 (primary outcome) and variations in StO2 (secondary outcome) during an ischemia-reperfusion test performed using a vascular occlusion test, comparing the hands of limbs unilaterally affected by CRPS type I with the unaffected contralateral hands. We also determined whether the variations in StO2 were related to a modification in the percentage of subjective pain improvement and in the visual analog scale score. RESULTS: The baseline StO2 of the affected hands was significantly higher than that of the unaffected hands (mean 4.7%; 95% confidence interval: 1.41, 6.7; p = 0.005). Variations in StO2 during the ischemia-reperfusion test revealed no differences between affected and unaffected hands. No significant correlations were detected between baseline StO2 values or variations in StO2 during the vascular occlusion test and the pain measurements. CONCLUSIONS: Baseline StO2 evaluated by NIRS was greater in the affected hands of patients with CRPS type I treated with SCS than in the unaffected, contralateral hands.

Spectroscopy and characterization of AlNX (X = O and S): Triatomic circumstellar molecules.

Three isomers of the triatomic [Al, N, O] molecular system have been observed in a solid argon matrix by infrared absorption spectroscopy using 15N and 18O isotopic substitution. The present work provides high-level quantum chemical predictions of their spectroscopic parameters to observe this system in the interstellar medium. The spectroscopic parameters, stability, and geometries of the lowest stable isomers of its isoelectronic system [Al, N, S] were characterized using coupled-cluster CCSD(T), explicitly correlated coupled-cluster CCSD(T)-F12, and multireference configuration interaction. The three-dimensional potential energy surfaces of all isomers were computed at the CCSD(T)-F12/aug-cc-pV5Z level, and a set of spectroscopic parameters were calculated. In both systems, the most stable isomer is linear with an X3Σ- electronic ground state, and all linear isomers are characterized by small bending modes of less than 200 cm-1. Due to their large dipole moments, the high intensities of such modes, and the nonexistence of anharmonic resonance complicating their spectra, our results facilitate the detection of AlNO and AlNS in the laboratory or in the interstellar medium.

Spectroscopy and Stability of AlOP: A Possible Progenitor of Interstellar Metal.

Standard and explicitly correlated coupled-cluster theory computations in conjunction with large basis sets are performed to characterize [Al,P,O] isomers. Three isomers, namely, linear-AlOP, bent-AlOP, and linear-OAlP, are found to be stable species. Their optimized equilibrium geometries, harmonic vibrational frequencies, rotational constants, and relative energies are deduced. In addition, a set of spectroscopic parameters is generated from the three-dimensional potential energy surfaces of each isomer at the (R)CCSD(T)/aug-cc-pV5Z level. The linear isomers have an X3Σ- electronic ground state and are characterized as weakly bound systems or floppy molecules due to their low-frequency bending modes (<150 cm-1). The dipole moment of linear-AlOP is calculated to be 1.48 D. By comparison, a much larger dipole moment is computed for linear-OAlP (5.01 D), indicating lower ionic character in AlOP. Both the linear-OAlP and linear-AlOP isomers are suggested to be good candidates for detection in interstellar media by radio astronomy.

Responsiveness of Image Perception Outcome Scales After Surgical Treatment of Idiopathic Scoliosis: A Comparison Between the Trunk Appearance Perception Scale (TAPS) and Scoliosis Research Society-22 (SRS-22) Questionnaire.

STUDY DESIGN: Retrospective study of prospectively collected longitudinal data. OBJECTIVES: To analyze the Trunk Appearance Perception Scale's (TAPS's) responsiveness to surgical treatment of idiopathic scoliosis (IS). SUMMARY OF BACKGROUND DATA: TAPS is a drawing-based instrument to assess trunk deformity in IS. It shows appropriate metric properties, such as internal consistency and discriminant validity. However, no data on responsiveness to surgical treatment is available. METHODS: A total of 109 patients (85.3% females) with IS were included (mean age at surgery 18 years). In all the cases, surgery consisted of posterior spine fusion and instrumentation. The magnitude of the largest curve (MLC) was 63.8° before surgery and 26.3° (correction 58.3%) at a mean follow-up of 20.8 months. Internal and external responsiveness were analyzed on the basis of effect size (ES), standardized response mean (SRM), minimum detectable change (MDC), and correlation between percentage of MLC correction and outcome measure change. Data for TAPS were compared to those of SRS-22 Image domain. RESULTS: TAPS showed somewhat larger internal responsiveness (ES 1.96, SRM 1.73, 86.2% of patients exceeding MDC) than SRS-22 Image scale (ES 1.44, SRM 1.29, 73.4% of patients exceeding MDC). No correlation was found between the percentage of MLC correction and baseline to follow-up change in TAPS or SRS-22 Image scores. CONCLUSION: The TAPS instrument shows adequate responsiveness to surgical treatment of idiopathic scoliosis and is somewhat larger than SRS-22 Image domain data. The lack of correlation between radiologic correction and clinical improvement indicates that the two outcomes must be independently collected. These data on responsiveness complete the TAPS validation process. TAPS is a valid, reliable, and responsive instrument to evaluate the outcome of surgical treatment of idiopathic scoliosis. LEVEL OF EVIDENCE: Level IV.

The Adult Deformity Surgery Complexity Index (ADSCI): a valid tool to quantify the complexity of posterior adult spinal deformity surgery and predict postoperative complications.

BACKGROUND CONTEXT: In 2008, Mirza et al. designed and validated the first and only index capable of quantifying the complexity of spine surgery. However, this index is not fully applicable to adult spinal deformity (ASD) surgery as it does not include the surgical techniques most commonly used and most strongly associated with perioperative complications in patients with ASD. PURPOSE: The objective of this study is to develop an "Adult Deformity Surgery Complexity Index" (ADSCI) to quantify objectively the complexity of the ASD posterior surgery. STUDY DESIGN/SETTING: This is an expert consensus (Delphi process) and retrospective analysis of prospectively collected data using multiple regression models. PATIENT SAMPLE: Patients were prospectively enrolled in two comparable multicenter ASD databases sharing the same inclusion criteria. OUTCOME MEASURES: The ADSCI was internally and externally validated using R2 for intraoperative bleeding and length of surgery. Receiver operating characteristics (ROC) and area under the curve (AUC) analysis was used to assess the sensitivity and specificity of ADSCI. METHODS: The development and validation of ADSCI was based on the construction and comparison of three different tools: ADSCI score was constructed by three rounds of expert consensus (ADSCI-Delphi) and two multiple regression models (ADSCI-RM-Simple and ADSCI-RM-Mixed). Their predictive capability was compared by means of R2 values in the same subrogated of surgical complexity as in the Mirza index validation: intraoperative bleeding and duration of surgery. Sensitivity and specificity were evaluated using ROC curves and AUC analysis. The external validity was also examined by evaluating its predictive capability in another multicenter ASD database of comparable patients in the United States. RESULTS: At the time of the study, the database included 1,325 patients. Four hundred seventy-five patients were eligible for the study, having been treated surgically using a posterior approach only (52.2 years standard deviation 20; 77.7% women; 85.4% American Society of Anesthesiologists I/II). Fifty-one international experts participated in the Delphi consensus process. The surgical variables selected by consensus and included in the equation were divided into actions and factors. Actions selected were number of fused segments, decompressions, interbody fusions, and cemented levels; number and type of posterior osteotomies; and use of pelvic fixation. The factors included were implant density, revision surgery, and team experience. ADSCI-RM-Mixed (regression model with Delphi formula interactions) provided the best estimates and predictive value, well above Mirza's invasiveness index. The ADSCI-RM-Mixed, with greater AUCs (>0.70), was also the most sensitive and specific for both of the dependent variables studied and for complication prediction. ADSCI-RM-Mixed obtained also the highest R2 value in the validation cohort in predicting blood loss (R2=0.34) and surgical time (R2=0.26) with effect sizes similar to those for the derivation cohort. CONCLUSIONS: The ADSCI is the first tool to be specifically developed for the preoperative assessment of the complexity of ASD surgery. This study confirms its validity, specificity, and sensitivity, and shows that it has greater predictive capability than the more generic Mirza invasiveness index. The ADSCI should be useful for quantitatively estimating the increased risk associated with more invasive surgery and adjusting for surgical case-mix when making safety comparisons in ASDS.

Impacts of cloud water droplets on the OH production rate from peroxide photolysis.

Understanding the difference between observed and modeled concentrations of HOx radicals in the troposphere is a current major issue in atmospheric chemistry. It is widely believed that existing atmospheric models miss a source of such radicals and several potential new sources have been proposed. In recent years, interest has increased on the role played by cloud droplets and organic aerosols. Computer modeling of ozone photolysis, for instance, has shown that atmospheric aqueous interfaces accelerate the associated OH production rate by as much as 3-4 orders of magnitude. Since methylhydroperoxide is a main source and sink of HOx radicals, especially at low NOx concentrations, it is fundamental to assess what is the influence of clouds on its chemistry and photochemistry. In this study, computer simulations for the photolysis of methylhydroperoxide at the air-water interface have been carried out showing that the OH production rate is severely enhanced, reaching a comparable level to ozone photolysis.

Full-Dimensional Theory of Pair-Correlated HNCO Photofragmentation.

Full-dimensional semiclassical dynamical calculations combining classical paths and Bohr quantization of product internal motions are reported for the prototype photofragmentation of isocyanic acid in the S1 state. These calculations allow one to closely reproduce for the first time key features of state-of-the-art imaging measurements at photolysis wavelengths of 201 and 210 nm while providing insight into the underlying dissociation mechanism. Quantum scattering calculations being beyond reach for most polyatomic fissions, pair-correlated data on these processes are much more often measured than predicted. Our theoretical approach can be used to fill this gap.

Analysis of the reliability of surgeons' ability to differentiate between idiopathic and degenerative spinal deformity in adults radiologically. What descriptive parameters help them decide?

PURPOSE: Adult spinal deformity (ASD) may be classified as idiopathic (ID) or degenerative (DD) (or other) based on classifier's perception, the reliability of and factors inherent to which remain unknown. The aim of this study is to evaluate the inter- and intra-observer reliability of surgeons' perception in differentiating ID from DD and to identify the determinants of this differentiation. METHODS: From a multicentric prospective database of ASD, 179 patients were identified with the diagnosis of ID (n = 103) or DD (n = 76); without previous surgery; and a lumbar coronal curve larger than 20°. Standing antero-posterior and lateral X-rays of these patients were sent to five experienced spine surgeons to be identified as DD or ID (or other); followed by a second round after reshuffling. Weighted kappa statistics were used, the strength of agreement for the kappa coefficient was considered as; 0.81-1 = almost perfect, 0.61-0.8 = substantial, 0.41-0.60 = moderate, 0.21-0.40 = fair, 0.01-0.20 = slight, and ≤0 = poor. Patients were then stratified based on the number of agreements on a total of 10 rounds as excellent (10 out of 10), good (more than 7 out of 10) and fair/poor (7 and less). These excellent and good agreements were further compared for additional radiological parameters. RESULTS: Agreement levels were moderate to substantial for intra but mostly fair for inter-observer comparisons. For ID patients, there were 42 cases with excellent and 38 with very good agreement whereas for DD, there were no excellent and only 17 cases with very good agreement. Upon comparison of these (ID vs DD for at least very good cases), it was seen that they were different for some coronal parameters such as lumbar Cobb angle (larger in ID, p < 0.001), central sacral vertical line (CSVL) modifier (C more common in ID, p = 0.007) and presence of rotatory subluxation (less common in DD, p = 0.017), but very different for sagittal parameters (lumbar lordosis, sagittal vertical axis, T2 sagittal tilt, pelvic tilt, sacral slope, and global tilt; increased sagittal imbalance in DD, all p ≤ 0.001). CONCLUSION: Surgeons in this study demonstrated reasonable (moderate to substantial) intra-observer agreement, but only fair agreement amongst them. Alarming as it may appear, we should be cautious in interpreting these results based on only radiology and no clinical information. In patients with good agreement, the most consistent radiologic determinant of degenerative ASD appeared to be the presence of sagittal imbalance.

Stereoisomers of hydroxymethanes: Probing structural and spectroscopic features upon substitution.

Ab initio studies on CHx(OH)4-x (x = 0-3) polyols are carried out to derive their structural and spectroscopic features. Several stereoisomers (both equilibrium structures and transition states) are found. Some are predicted here for the first time. We determined hence their geometrical parameters, vibrational frequencies, electronic excitation energies for the singlet manifold, and IR spectra. While the IR spectra for all polyols present similar shapes, their UV spectra exhibit however distinct band origin that are specific to each polyol and more interestingly to each diasteroisomer. Stereoelectronic effects are also noticed and discussed. It is suggested that UV spectroscopy is an efficient probe to experimentally identify polyols in mixtures involving polyols.

Electronic structure of NSO(-) and SNO(-) anions: Stability, electron affinity, and spectroscopic properties.

The low-energy electronic states of NSO anion and its SNO isomeric form for the singlet, triplet, and quintet spin multiplicities have been investigated by accurate ab initio approaches and large atomic basis sets. One-dimensional cuts of the three-dimensional potential energy surfaces (PESs) along selected interatomic distances and bending angles for these states have been calculated to assess the formation and stability of NSO(-) and SNO(-) in the gas phase. Results show that these anions have two low-energy states (X̃(1)A(') and 1(3)A″) that are bound and stable with respect to electron detachment. Owing to the energetic position of the dissociating asymptotes of the neutral and anionic species, several electronic excited states are suggested to be stable with respect to the electron autodetachment process in the long-range parts of the potentials before reaching the molecular region. The nature of the PESs in these regions and their implications and effects on the formation of SNO(-) from atomic and molecular fragments are discussed. This information is essential for a better understanding of the potential role of these species in diverse media.

Characterization and reactivity of the weakly bound complexes of the [H, N, S](-) anionic system with astrophysical and biological implications.

We investigate the lowest electronic states of doublet and quartet spin multiplicity states of HNS(-) and HSN(-) together with their parent neutral triatomic molecules. Computations were performed using highly accurate ab initio methods with a large basis set. One-dimensional cuts of the full-dimensional potential energy surfaces (PESs) along the interatomic distances and bending angle are presented for each isomer. Results show that the ground anionic states are stable with respect to the electron detachment process and that the long range parts of the PESs correlating to the SH(-) + N, SN(-) + H, SN + H(-), NH + S(-), and NH(-) + S are bound. In addition, we predict the existence of long-lived weakly bound anionic complexes that can be formed after cold collisions between SN(-) and H or SH(-) and N. The implications for the reactivity of these species are discussed; specifically, it is shown that the reactions involving SH(-), SN(-), and NH(-) lead either to the formation of HNS(-) or HSN(-) in their electronic ground states or to autodetachment processes. Thus, providing an explanation for why the anions, SH(-), SN(-), and NH(-), have limiting detectability in astrophysical media despite the observation of their corresponding neutral species. In a biological context, we suggest that HSN(-) and HNS(-) should be incorporated into H2S-assisted heme-catalyzed reduction mechanism of nitrites in vivo.

Impact on health related quality of life of adult spinal deformity (ASD) compared with other chronic conditions.

PURPOSE: Medical and health policy providers should be aware of the impact of adult spinal deformity (ASD) on health-related quality of life (HRQL). The purpose of this study was to compare the relative burden of four chronic conditions with that of ASD. METHODS: The International Quality of Life Assessment project gathered data from 24,936 people and published the SF-36 scores of patients with self-reported arthritis, chronic lung disease, diabetes and congestive heart failure from 8 industrialized countries (3 continents) Alonso et al. (Qual Life Res Int J Qual Life Asp Treat Care Rehabil 13:283-298, 2004). We compared these with the SF-36 baseline data of consecutive patients with ASD enrolled in a prospective multicentre international database with the following inclusion criteria: age >18 years and scoliosis >20°, sagittal vertical axis >5 cm, pelvic tilt >25° or thoracic kyphosis >60°. Four ASD groups were considered: all ASD patients, surgical candidates (preop HRQL scores), and non-surgical candidates with and without previous surgery. Adjusted estimates of the impact of chronic disease were calculated using separate multivariate linear regression models. Individuals without chronic conditions were used as the reference group. Coefficients for each chronic condition and ASD represent the difference compared with this healthy group. RESULTS: 766 patients (mean age 45.8 years) met the inclusion criteria for ASD. The scores on all SF-36 domains were lower in ASD patients than in any other chronic condition. Differences between ASD and the other chronic conditions were always greater than the reported minimal clinically important differences. When compared with individuals reporting no medical conditions, SF-36 scores from the population with self-reported chronic conditions ranged from -2.5 to -14.1. Comparable scores for patients with ASD ranged from -10.9 to -45.0. Physical function, role physical and pain domains showed the worst scores. Surgical candidates with ASD displayed the worst HRQL scores (-17.4 to -45.0) and patients previously operated the best (-10.9 to -33.3); however, even the latter remained worse than any scores for the other self-reported chronic conditions. CONCLUSIONS: The global burden of ASD was huge compared with other self-reported chronic conditions in the general population of eight industrialized countries. The impact of ASD on HRQL warrants the same research and health policy attention as other important chronic diseases.

Theoretical spectroscopic investigations of HNS(q) and HSN(q) (q = 0, +1, -1) in the gas phase.

We performed accurate ab initio investigations of the geometric parameters and the vibrational structure of neutral HNS/HSN triatomics and their singly charged anions and cations. We used standard and explicitly correlated coupled cluster approaches in connection with large basis sets. At the highest levels of description, we show that results nicely approach those obtained at the complete basis set limit. Moreover, we generated the three-dimensional potential energy surfaces (3D PESs) for these molecular entities at the coupled cluster level with singles and doubles and a perturbative treatment of triple excitations, along with a basis set of augmented quintuple-zeta quality (aug-cc-pV5Z). A full set of spectroscopic constants are deduced from these potentials by applying perturbation theory. In addition, these 3D PESs are incorporated into variational treatment of the nuclear motions. The pattern of the lowest vibrational levels and corresponding wavefunctions, up to around 4000 cm(-1) above the corresponding potential energy minimum, is presented for the first time.

Outcome instruments to assess scoliosis surgery.

PURPOSE: To review and summarize the current knowledge regarding the outcome measures used to evaluate scoliosis surgery. METHODS: Literature review. RESULTS: Outcome instruments should be tested to ensure that they have adequate metric characteristics: content and construct validity, reliability, and responsiveness. In the evaluation of scoliosis, generic instruments to assess health-related quality of life (HRQL) have been used, such as the SF-36 questionnaire and the EuroQol5D instrument. Nonetheless, it is preferable to use disease-specific instruments for this purpose, such as the SRS-22 Patient Questionnaire and the quality of life profile for spinal deformities (QLPSD). More recently, these generic and disease-specific instruments have been complemented with the use of super-specific instruments; i.e., those assessing a single aspect of the condition or specific populations with the condition. The patients' perception of their trunk deformity and body image has received particular attention, and several instruments are available to evaluate these aspects, such as the Walter-Reed Visual Assessment Scale (WRVAS), the Spinal Appearance Questionnaire (SAQ), and the Trunk Appearance Perception Scale (TAPS). The impacts of brace use can also be measured with specific scales, including the Bad Sobernheim Stress Questionnaire (BSSQ) and the Brace Questionnaire (BrQ). The available instruments to evaluate the treatment for non-idiopathic scoliosis have not been sufficiently validated and analyzed. CONCLUSIONS: Evaluation of scoliosis treatment should include the patient's perspective, which can be obtained with the use of patient-reported outcome measures.

Br2 molecular elimination in photolysis of (COBr)2 at 248 nm by using cavity ring-down absorption spectroscopy: a photodissociation channel being ignored.

A primary dissociation channel of Br(2) elimination is detected following a single-photon absorption of (COBr)(2) at 248 nm by using cavity ring-down absorption spectroscopy. The technique contains two laser beams propagating in a perpendicular configuration. The tunable laser beam along the axis of the ring-down cell probes the Br(2) fragment in the B(3)Π(ou)(+)-X(1)Σ(g)(+) transition. The measurements of laser energy- and pressure-dependence and addition of a Br scavenger are further carried out to rule out the probability of Br(2) contribution from a secondary reaction. By means of spectral simulation, the ratio of nascent vibrational population for v = 0, 1, and 2 levels is evaluated to be 1:(0.65 ± 0.09):(0.34 ± 0.07), corresponding to a Boltzmann vibrational temperature of 893 ± 31 K. The quantum yield of the ground state Br(2) elimination reaction is determined to be 0.11 ± 0.06. With the aid of ab initio potential energy calculations, the pathway of molecular elimination is proposed on the energetic ground state (COBr)(2) via internal conversion. A four-center dissociation mechanism is followed synchronously or sequentially yielding three fragments of Br(2) + 2CO. The resulting Br(2) is anticipated to be vibrationally hot. The measurement of a positive temperature effect supports the proposed mechanism.

Deciphering diseases and biological targets for environmental chemicals using toxicogenomics networks.

Exposure to environmental chemicals and drugs may have a negative effect on human health. A better understanding of the molecular mechanism of such compounds is needed to determine the risk. We present a high confidence human protein-protein association network built upon the integration of chemical toxicology and systems biology. This computational systems chemical biology model reveals uncharacterized connections between compounds and diseases, thus predicting which compounds may be risk factors for human health. Additionally, the network can be used to identify unexpected potential associations between chemicals and proteins. Examples are shown for chemicals associated with breast cancer, lung cancer and necrosis, and potential protein targets for di-ethylhexyl-phthalate, 2,3,7,8-tetrachlorodibenzo-p-dioxin, pirinixic acid and permethrine. The chemical-protein associations are supported through recent published studies, which illustrate the power of our approach that integrates toxicogenomics data with other data types.