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Formulae are given for calculating ring asymmetry parameters and e.s.d.'s from the out-of-plane displacements of the atoms of a ring.The asymmetry parameters have been proposed by Duax, Weeks & Rohrer (1976) to give a quantitative evaluation of how a ring of any size deviates from ideal symmetry and to help in describing its conformation. These parameters are calculated as r.m.s.'s of the sums of mirror-related torsion angles (ACs) or r.m.s.'s of the differences of twofoldaxis-related torsion angles (AC2).Similar parameters, but directly connected with Cremer & Pople's (1975) total puckering amplitude, can be defined using the perpendicular displacements of the atoms from the mean plane through them. These parameters, which could be called displacement asymmetry parameters, are defined, together with their e.s.d.'s, by the following equations, where n is the number of the atoms of the ring, r i is the perpendicular displacement of atom i from the mean plane and R i is its distance from the center of the ring (the nomenclature is that proposed by Duax et al.). all the possible cases are as follows.

The coordinates of hydroxyl (alcohol, phenol, etc.) and water H atoms can be easily calculated, within acceptable approximation, by combined geometric and force-®eld calculations on the basis of hydrogen-bonding interactions. To perform this kind of calculation the computer program HYDROGEN has been developed.

This paper reports on how emotional states elicited by affective sounds can be effectively recognized by means of estimates of Autonomic Nervous System (ANS) dynamics. Specifically, emotional states are modeled as a combination of arousal and valence dimensions according to the well-known circumplex model of affect, whereas the ANS dynamics is estimated through standard and nonlinear analysis of Heart rate variability (HRV) exclusively, which is derived from the electrocardiogram (ECG). In addition, Lagged Poincaré Plots of the HRV series were also taken into account. The affective sounds were gathered from the International Affective Digitized Sound System and grouped into four different levels of arousal (intensity) and two levels of valence (unpleasant and pleasant). A group of 27 healthy volunteers were administered with these standardized stimuli while ECG signals were continuously recorded. Then, those HRV features showing significant changes (p<0.05 from statistical tests) between the arousal and valence dimensions were used as input of an automatic classification system for the recognition of the four classes of arousal and two classes of valence. Experimental results demonstrated that a quadratic discriminant classifier, tested through Leave-One-Subject-Out procedure, was able to achieve a recognition accuracy of 84.72% on the valence dimension, and 84.26% on the arousal dimension.

Current clinical practice in diagnosing patients affected by psychiatric disorders such as bipolar disorder is based only on verbal interviews and scores from specific questionnaires, and no reliable and objective psycho-physiological markers are taken into account. In this paper, we propose to use a wearable system based on a comfortable t-shirt with integrated fabric electrodes and sensors able to acquire electrocardiogram, respirogram, and body posture information in order to detect a pattern of objective physiological parameters to support diagnosis. Moreover, we implemented a novel ad hoc methodology of advanced biosignal processing able to effectively recognize four possible clinical mood states in bipolar patients (i.e., depression, mixed state, hypomania, and euthymia) continuously monitored up to 18 h, using heart rate variability information exclusively. Mood assessment is intended as an intrasubject evaluation in which the patient's states are modeled as a Markov chain, i.e., in the time domain, each mood state refers to the previous one. As validation, eight bipolar patients were monitored collecting and analyzing more than 400 h of autonomic and cardiovascular activity. Experimental results demonstrate that our novel concept of personalized and pervasive monitoring constitutes a viable and robust clinical decision support system for bipolar disorders recognizing mood states with a total classification accuracy up to 95.81%.

This study discusses a personalized wearable monitoring system, which provides information and communication technologies to patients with mental disorders and physicians managing such diseases. The system, hereinafter called the PSYCHE system, is mainly comprised of a comfortable t-shirt with embedded sensors, such as textile electrodes, to monitor electrocardiogram-heart rate variability (HRV) series, piezoresistive sensors for respiration activity, and triaxial accelerometers for activity recognition. Moreover, on the patient-side, the PSYCHE system uses a smartphone-based interactive platform for electronic mood agenda and clinical scale administration, whereas on the physician-side provides data visualization and support to clinical decision. The smartphone collects the physiological and behavioral data and sends the information out to a centralized server for further processing. In this study, we present experimental results gathered from ten bipolar patients, wearing the PSYCHE system, with severe symptoms who exhibited mood states among depression (DP), hypomania(HM), mixed state (MX), and euthymia (EU), i.e., the good affective balance. In analyzing more than 400 h of cardiovascular dynamics, we found that patients experiencing mood transitions from a pathological mood state (HM, DP, or MX-where depressive and hypomanic symptoms are simultaneously present) to EU can be characterized through a commonly used measure of entropy. In particular, the SampEn estimated on long-term HRV series increases according to the patients' clinical improvement. These results are in agreement with the current literature reporting on the complexity dynamics of physiological systems and provides a promising and viable support to clinical decision in order to improve the diagnosis and management of psychiatric disorders.

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