A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves.

The Unitary Group Adaptation (UGA) offers a very compact and efficient spin adaptation strategy for any spin-free Hamiltonian in a many body framework. Our use of UGA in the context of state-specific (SS) Jeziorski-Monkhorst Ansatz based multireference coupled cluster (MRCC) theory obviates the non-commutativity between the spin-free cluster operators via a normal ordered exponential parametrization in the wave operator. A previous formulation of UGA-SSMRCC by us [R. Maitra, D. Sinha, and D. Mukherjee, J. Chem. Phys. 137, 024105 (2012)], using the same ansatz, employed certain sufficiency conditions to reach the final working equations, which cannot be improved systematically. In this article, we will present a more rigorous formulation that follows from an exact factorization of the unlinked terms of the Bloch equation, resulting in equations on which a hierarchy of approximations can be systematically performed on the emergent additional terms. This derivation was shown in our recent article [D. Chakravarti, S. Sen, and D. Mukherjee, Mol. Phys. 119, e1979676 (2021)] in the context of a single open shell CC formalism and was applied to spectroscopic energy differences where the contribution of the new terms was found to be of the order of ∼0.001 eV for ionization potential, electron affinity, and excitation energy. In the current work, we will present a comparison between the earlier and current formulations via both a theoretical analysis and a numerical demonstration of the dramatic effect of the additional terms brought in by the factorization on potential energy curves. The contribution of such terms was found to gain importance with an increase in the number of singly occupied active orbitals in the model space functions.

Interleukin-6 Levels in Patients With Diabetic Polyneuropathy.

Introduction Diabetic polyneuropathy (DPN) is a common chronic complication of type 2 diabetes. The pathogenesis of DPN is still debated, but proinflammatory cytokine mediators like interleukin-6 (IL-6) are possibly involved. We conducted this cross-sectional observational study to assess whether IL-6 levels increase in patients with DPN. Materials and methods This study was conducted at the Institute of Post Graduate Medical Education and Research Hospital in Kolkata, India, from 2016 to 2017. The study included 57 patients aged 30 to 60 years diagnosed with type 2 diabetes with neuropathy on clinical examination and nerve conduction study. Patients with neuropathy due to other causes were excluded. The study participants were assigned into one of four groups. Group 1 (n=15) served as healthy control patients, Group 2 (n=12) contained patients with type 2 diabetes without neuropathy, Group 3 (n=20) contained patients with type 2 diabetes with painful neuropathy, and Group 4 (n=10) contained patients with type 2 diabetes with painless neuropathy. We compared IL-6 levels between each group.  Results There was no significant difference in serum IL-6 levels between healthy controls (Group 1) and patients with type 2 diabetes without neuropathy (Group 2). However, we noted a significant increase in serum IL-6 levels among patients with painful DPN (Group 3) compared to control groups. Interestingly, serum IL-6 levels were higher in patients with painful DPN (Group 3) than patients with painless DPN (Group 4). Conclusions IL-6 increases significantly in painful diabetic neuropathy patients compared to patients with diabetes with painless neuropathy and thus may have a role in the pathogenesis of pain in DPN. Serum IL6 level can be a potential noninvasive marker of painful DPN, and it can help distinguish painful DPN from other causes of pain in patients with diabetes.

Benchmarking Density Functional Approximations for Diamagnetic and Paramagnetic Molecules in Nonuniform Magnetic Fields.

In this article, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) methods. The effect of correlation on exotic response properties such as molecular electronic anapole susceptibilities is studied and the performance of the various density functional approximations are benchmarked against CCSD and/or MP2. Atoms and molecules are traditionally classified into "diamagnetic" and "paramagnetic" based on their isotropic response to uniform magnetic fields. However, in this article, we propose a more fine-grained classification of molecular systems on the basis of their response to generally nonuniform magnetic fields. The relation of orientation to different qualitative responses is also considered.

Effect of high-pressure microfluidization on nutritional quality of carrot (Daucus carota L.) juice.

In this study, the effect of high-pressure microfluidization on the colour and nutritional qualities of the orange carrot juice was investigated. The juice was processed at three different pressures (34.47 MPa, 68.95 MPa and 103.42 MPa) with three different passes (1, 2 and 3 passes). After that, total phenolic content (TPC), antioxidant activity, carotenoids, color properties, and total soluble solids content of the processed carrot juice were evaluated. As a result, no specific trends in TPC and antioxidant activity of the juice were observed through the variations of processing conditions. However, microfluidization significantly (p < 0.05) improved the carotenoids content in carrot juice. With increasing number of pass, concentrations of ß-carotene and lutein had increased significantly. Similarly, increasing process pressure initially increased carotenoid content significantly (up to 68.95 MPa), further increase pressure to 103.42 MPa did not cause significant changes in carotenoid concentration. Furthermore, color properties such as lightness, redness, yellowness, and chroma value were reduced significantly with the increase of pressure and the number of passes. The results indicated that high-pressure microfluidization could be used as a novel alternative nonthermal technology to heat pasteurization to improve the color and nutritional qualities in orange carrot juice, resulting in a desirable, high-quality juice for consumers.

Excited States of Molecules in Strong Uniform and Nonuniform Magnetic Fields.

This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in strong external magnetic fields. The implementation is completely general, allowing for spin-restricted, spin-unrestricted, and general two-component reference states. The method is applied to small molecules placed in strong uniform and nonuniform magnetic fields of astrochemical importance at the Random Phase Approximation level of theory. For uniform fields, where comparison is possible, the spectra are found to be qualitatively similar to those recently obtained with equation of motion coupled cluster theory. We also study the behavior of spin-forbidden excitations with progressive loss of spin symmetry induced by nonuniform magnetic fields. Finally, the equivalence of length and velocity gauges for oscillator strengths when using complex orbitals is investigated and found to hold numerically.

A local tensor that unifies kinetic energy density and vorticity in density functional theory.

We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-generalized gradient approximation functionals and the vorticity density that appears in paramagnetic current-density-functional theory. Both types of functionals can thus be subsumed as special cases of a novel functional form that is naturally placed on the third rung of Jacob's ladder. Moreover, the kinetic energy tensor is related to the exchange hole curvature, is gauge invariant, and has very clearcut N-representability conditions. The latter conditions enable the definition of an effective number of non-negligible orbitals. Whereas quantities such as the electron localization function can discriminate effective one-orbital regions from other regions, the present kinetic energy tensor can discriminate between one-, two-, three-, and four-or-more orbital regions.

Non-perturbative calculation of orbital and spin effects in molecules subject to non-uniform magnetic fields.

External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a general Hartree-Fock method, without any spin constraints, for non-perturbative calculations with finite non-uniform fields. London atomic orbitals are used to ensure faster basis convergence as well as invariance under constant gauge shifts of the magnetic vector potential. The implementation has been applied to investigate the joint orbital and spin response to a field gradient-quantified through the anapole moments-of a set of small molecules. The relative contributions of orbital and spin-Zeeman interaction terms have been studied both theoretically and computationally. Spin effects are stronger and show a general paramagnetic behavior for closed shell molecules while orbital effects can have either direction. Basis set convergence and size effects of anapole susceptibility tensors have been reported. The relation of the mixed anapole susceptibility tensor to chirality is also demonstrated.

Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements.

The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, recently formulated and implemented by Sen et al. [J. Chem. Phys. 137, 074104 (2012)], is very effective in capturing orbital relaxation accompanying ionization or excitation of both the core and the valence electrons [S. Sen et al., Mol. Phys. 111, 2625 (2013); A. Shee et al., J. Chem. Theory Comput. 9, 2573 (2013)] while preserving the spin-symmetry of the target states and using the neutral closed-shell spatial orbitals of the ground state. Our Ansatz invokes a normal-ordered exponential representation of spin-free cluster-operators. The orbital relaxation induced by a specific set of cluster operators in our Ansatz is good enough to eliminate the need for different sets of orbitals for the ground and the core-ionized states. We call the single configuration state function (CSF) limit of this theory the Unitary Group Adapted Open-Shell Coupled Cluster (UGA-OSCC) theory. The aim of this paper is to comprehensively explore the efficacy of our Ansatz to describe orbital relaxation, using both theoretical analysis and numerical performance. Whenever warranted, we also make appropriate comparisons with other coupled-cluster theories. A physically motivated truncation of the chains of spin-free T-operators is also made possible by the normal-ordering, and the operational resemblance to single reference coupled-cluster theory allows easy implementation. Our test case is the prediction of the 1s core IP of molecules containing a single light- to medium-heavy nucleus and thus, in addition to demonstrating the orbital relaxation, we have addressed the scalar relativistic effects on the accuracy of the IPs by using a hierarchy of spin-free Hamiltonians in conjunction with our theory. Additionally, the contribution of the spin-free component of the two-electron Gaunt term, not usually taken into consideration, has been estimated at the Self-Consistent Field (ΔSCF) level and is found to become increasingly important and eventually quite prominent for molecules with third period atoms and below. The accuracies of the IPs computed using UGA-OSCC are found to be of the same order as the Coupled Cluster Singles Doubles (ΔCCSD) values while being free from spin contamination. Since the UGA-OSCC uses a common set of orbitals for the ground state and the ion, it obviates the need of two N5 AO to MO transformation in contrast to the ΔCCSD method.

Aspects of Size-Consistency of Orbitally Noninvariant Size-Extensive Multireference Perturbation Theories: A Case Study Using UGA-SSMRPT2 as a Prototype.

Profiling a potential energy surface (PES), all the way to dissociate a molecular state into particular fragments and to display real or avoided crossings, requires a multireference description and the maintenance of size-consistency. The many body methods, which suit this purpose, should thus be size-extensive. Size-extensive theories, which are invariant with respect to transformation among active orbitals are, in principle, size-consistent. Relatively cheaper size-extensive theories, which do not possess this invariance, can still be size-consistent if the active orbitals are localized on the asymptotic fragments. Such methods, if perturbative in nature, require the use of an unperturbed Hamiltonian, which has orbital invariance with respect to the transformation within active, core, and virtual orbitals. The principal focus of this paper is to numerically realize size-consistency with localized active orbitals using our recently developed orbitally noninvariant Unitary Group Adapted State Specific Multireference second order Perturbation Theory (UGA-SSMRPT2) as a prototype method. Our findings expose certain generic potential pitfalls of size-extensive but orbitally noninvariant MRPT theories, which are mostly related to the inability of reaching proper localized active orbitals in the fragments due to the artifacts of the orbital generation procedure. Despite the invariance of the zeroth order CAS function, lack of invariance of the MRPT itself then leads to size-inconsistency. In particular, reaching symmetry broken fragment active orbitals is an issue of concern where suitable state-averaging might ameliorate the problem, but then one has to abandon full orbital optimization. Additionally, there can be situations where the orbitals of the fragment reached as an asymptote of the supermolecule are not the same as those obtained from the optimization of the fragments individually and will require additional transformation. Moreover, for a certain PES, one may either abandon the use of optimized orbitals for that state to preserve proper symmetry and degeneracy in the fragment orbitals or be satisfied with the use of optimized orbitals, which generate broken symmetric orbitals in the fragmentation limit. All these pathologies are illustrated using the PES of various electronic states of multiply bonded systems like N2, C2H2, HCN, C2, and O2. Subject to such proviso, the UGA-SSMRPT2 turns out to be an excellent theory for studying the PES leading to fragmentation of strongly correlated systems satisfying the requirements of size-consistency with localized active orbitals. An unexpected spin-off of our studies is the realization that the size-inextensive MRMP2, which bears a close structural similarity with our theory, might under certain situations display size-consistency. We analyze this feature concretely in our paper. Our studies may serve as a benchmark for monitoring numerically the size-consistency of any state specific multireference theory which is size-extensive but not invariant with respect to transformation of active orbitals.

Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications.

We present here a comprehensive account of the formulation and pilot applications of the second-order perturbative analogue of the recently proposed unitary group adapted state-specific multireference coupled cluster theory (UGA-SSMRCC), which we call as the UGA-SSMRPT2. We also discuss the essential similarities and differences between the UGA-SSMRPT2 and the allied SA-SSMRPT2. Our theory, like its parent UGA-SSMRCC formalism, is size-extensive. However, because of the noninvariance of the theory with respect to the transformation among the active orbitals, it requires the use of localized orbitals to ensure size-consistency. We have demonstrated the performance of the formalism with a set of pilot applications, exploring (a) the accuracy of the potential energy surface (PES) of a set of small prototypical difficult molecules in their various low-lying states, using natural, pseudocanonical and localized orbitals and compared the respective nonparallelity errors (NPE) and the mean average deviations (MAD) vis-a-vis the full CI results with the same basis; (b) the efficacy of localized active orbitals to ensure and demonstrate manifest size-consistency with respect to fragmentation. We found that natural orbitals lead to the best overall PES, as evidenced by the NPE and MAD values. The MRMP2 results for individual states and of the MCQDPT2 for multiple states displaying avoided curve crossings are uniformly poorer as compared with the UGA-SSMRPT2 results. The striking aspect of the size-consistency check is the complete insensitivity of the sum of fragment energies with given fragment spin-multiplicities, which are obtained as the asymptotic limit of super-molecules with different coupled spins.

Exploration of Various Aspects of UGA-SUMRCC: Size Extensivity, Possible Use of Sufficiency Conditions, and an Extension for Direct Determination of Energy Differences.

The Unitary Group Adapted State Universal Multireference Coupled Cluster (UGA-SUMRCC) theory, recently developed by us (J. Chem. Phys.2012, 137, 074104), contains exactly the right number of linearly independent cluster operators. This avoids any redundancy of the excitation manifold in a way exactly paralleling the traditional spin-orbital based SUMRCC. The choice of the linearly independent cluster operators inducing the same change of orbital occupancy becomes increasingly cumbersome if we go over to the cases of active CSFs with more than two active quasiparticles. In the present development, we explore several aspects of the UGA-SUMRCC theory: (a) The first is a variant where we have deliberately incorporated redundancy of the cluster amplitudes to simplify the working equations and have shown that it can serve as a very good approximation to the parent UGA-SUMRCC theory for states with more than two valence occupancies. This in turn suggests that it could be a useful avenue to pursue for arbitrary mh-np situation since the working equations assume simpler algebraic structure in such cases. (b) The analyses of the aspects of size extensivity are known to involve greater complexity if they involve various reduced density matrices (RDMs), since the RDMs are not size-extensive quantities. We have presented the proof for UGA-SUMRCC starting from equations containing h-p RDMs via a decomposition involving products of size-extensive cumulants and argue that it has relevance for general cases beyond the h-p model spaces. (c) A useful extension of UGA-SUMRCC lies in formulating the theory for direct calculations of energy differences of spectroscopic interest such as excitation energies, ionization potentials, and electron affinities relative to a closed shell ground state, thus providing attractive alternatives to other allied methods such as SAC-CI, CC-LRT, EOM-CC, STEOM-CC, or ADC. This extension, called UGA-based Quasi-Fock MRCC by us, also leads to exact cancellation of common correlation terms between the initial and final states. Taking a cue from the hierarchical development in Fock-space theories but keeping in mind the advantages of a state-universal (equivalently called a valence specific) theory, our formulation proposes a spin-adapted, accurate, and compact scheme for studying such energy differences. Our results demonstrate superior performance of the method as compared to EOM-CC.

Antidiabetic effect of seeds of Strychnos potatorum Linn. in a streptozotocin-induced model of diabetes.

The antidiabetic effect of seeds of Strychnos potatorum Linn. was evaluated in a model of diabetes mellitus using streptozotocin (40 mg/kg b.w., i.p.). Changes in fasting blood sugar were estimated periodically for 12 weeks along with weekly measurement of body weight, food and water intake for 4 weeks. The antidiabetic effects were compared with glipizide as the reference hypoglycemic drug. Strychnos potatorum Linn. (100 mg/kg p.o.) significantly reduced fasting blood sugar, the effects being comparable with glipizide (40 mg/kg, p.o.), an established hypoglycemic drug. It also increased body weight along with decreased food and water intake in streptozotocin-induced diabetic rats. Taken together, Strychnos potatorum Linn. shows promise as an effective hypoglycemic compound worthy of future pharmacological investigations.

Formulation and implementation of a unitary group adapted state universal multi-reference coupled cluster (UGA-SUMRCC) theory: excited and ionized state energies.

The traditional state universal multi-reference coupled cluster (SUMRCC) theory uses the Jeziorski-Monkhorst (JM) based Ansatz of the wave operator: Ω = Σ(µ)Ω(µ)|φ(µ)><φ(µ)|, where Ω(µ) = exp(T(µ)) is the cluster representation of the component of Ω inducing virtual excitations from the model function φ(µ). In the first formulations, φ(µ)s were chosen to be single determinants and T(µ)s were defined in terms of spinorbitals. This leads to spin-contamination for the non-singlet cases. In this paper, we propose and implement an explicitly spin-free realization of the SUMRCC theory. This method uses spin-free unitary generators in defining the cluster operators, {T(µ)}, which even at singles-doubles truncation, generates non-commuting cluster operators. We propose the use of normal-ordered exponential parameterization for Ω:Σ(µ){exp(T(µ))}|φ(µ)><φ(µ)|, where {} denotes the normal ordering with respect to a common closed shell vacuum which makes the "direct term" of the SUMRCC equations terminate at the quartic power. We choose our model functions {φ(µ)} as unitary group adapted (UGA) Gel'fand states which is why we call our theory UGA-SUMRCC. In the spirit of the original SUMRCC, we choose exactly the right number of linearly independent cluster operators in {T(µ)} such that no redundancies in the virtual functions {χ(µ)(l)} are involved. Using example applications for electron detached/attached and h-p excited states relative to a closed shell ground state we discuss how to choose the most compact and non-redundant cluster operators. Although there exists a more elaborate spin-adapted JM-like ansatz of Datta and Mukherjee (known as combinatoric open-shell CC (COS-CC), its working equations are more complex. Results are compared with those from COS-CC, equation of motion coupled cluster methods, restricted open-shell Hartree-Fock coupled cluster, and full configuration interaction. We observe that our results are more accurate with respect to most other theories as a result of the use of the cluster expansion structure for our wave operator. Our results are comparable to those from the more involved COS-CC, indicating that our theory captures the most important aspects of physics with a considerably simpler scheme.

Leishmania strains causing self-healing cutaneous leishmaniasis have greater susceptibility towards oxidative stress.

The survival of Leishmania parasites within macrophages is influenced by generation of free radicals. To establish whether generation of free radicals influenced chemotherapeutic response, promastigotes from isolates causing self-healing or delayed/non-self-healing cutaneous leishmaniasis (CL) or visceral leishmaniasis (VL) were evaluated for their susceptibility to nitric oxide (NO), antimony and miltefosine. In a self-healing CL strain of Leishmania major (5ASKH), susceptibility to NO and antimony was higher than other species. Likewise, a Leishmania amazonensis strain, M2269, showed greater susceptibility to NO and antimony than other species but no such correlation was observed with miltefosine. Additionally, 5ASKH and M2269 showed poorer free radical scavenging capacity as also their thiol levels were lower than species causing VL. Collectively, our study suggests that self-healing isolates tend to be more susceptible to oxidative stress.

Evaluation of diabetic polyneuropathy in Type 2 diabetes mellitus by nerve conduction study and association of severity of neuropathy with serum sFasL level.

INTRODUCTION: Diabetes mellitus (DM), a growing health problem globally, has reached epidemic proportions in India. Recently, Fas-mediated apoptosis has been proposed as a causative factor responsible for neuronal degeneration in diabetic polyneuropathy (DPN), but there are very few studies to show association of serum soluble Fas ligand (sFasL) level with severity of neuropathy. AIM AND OBJECTIVE: The aim of this study was to investigate whether serum sFasL, a transmembrane glycoprotein involved in apoptosis, has any association with severity of peripheral neuropathy in Type 2 DM. MATERIALS AND METHODS: The study was conducted in Department of Physiology in collaboration with Department of Endocrinology, IPGME&R. sFasL levels in serum were assessed using ELISA method in healthy individuals (n = 16), newly diagnosed diabetic controls (n = 16) without any complications, and in DPN cases (n = 33) with predominant neuropathy only. All subjects underwent both electrodiagnostic procedures and vibration perception threshold (VPT) for quantitative assessment of the severity of neuropathy. Using nerve conduction studies, amplitudes, velocities, and latencies of both sensory and motor nerves were recorded. RESULTS: In DPN patients, concentration of sFasL levels (87.53 ± 3.49) was significantly decreased (P < 0.0001) not only when compared with normal controls (225.30 ± 2.97) but also when compared with diabetic patients without any complication (161 ± 3.63). Moreover, the concentration of sFasL is significantly (P < 0.0001) associated with the severity of neuropathy both by VPT and nerve conduction velocity (NCV). CONCLUSION: Fas-mediated apoptosis is involved in Type 2 DM and might be associated with the severity of polyneuropathy.

Response of different maturity stages of sapota (Manilkara achras Mill.) cv. Kallipatti to in-package ethylene absorbent.

Sapota fruits are highly perishable due to their climacteric nature. The rapid softening of fruits is primarily due to high activity of many oxidative enzymes and liberation of ethylene. Harvest maturity plays a crucial role in deciding the marketability of climacteric fruits in general. Attempt has been made to evaluate the response of ethylene absorbent on variable maturity groups of harvested Sapota cv. Kallipatti with the objective to delay the ripening during transit and extend its marketability during storage at ambient condition (27-32 °C & 65-75% R.H.). Harvested fruits having three different degree of ripeness (as maturity indices viz. mature, half-ripe and ripe) were packed with or without ethylene absorbent sachets (Bioconservación, France) in 10 kg CFB boxes and transported from Dahnu to Delhi covering a distant of approximately 2500 KM by truck on road along with conventional packaging as control. The fruits were evaluated immediately on arrival at Delhi and subsequently during storage for various physical, physiological, biochemical and decay parameters. Mature fruits with ethylene absorbent exhibited maximum delay in ripening, low ethylene liberation, weight loss and high fruit firmness. The response of ethylene absorbent to extend the marketability of ripe fruit was not significant.

Rising atmospheric carbon dioxide on grain quality in crop plants.

There is a general concern that changes in plant productivity and composition caused by increase in atmospheric CO2 concentration will alter the chemical composition of the grain. This review describes the impact of rising atmospheric CO2 on the grain characteristics in wheat, rice, brassica, mungbean and soybean, which are significantly responsive to the elevated CO2 for their growth, physiology and biochemical processes. The synthesis of the CO2 induced changes in the chemical composition and nutritional qualities of their grains has been discussed. It was demonstrated that the rise in atmospheric CO2 affects the nutritional and industrial application properties of the grains of crop plants. The grain proteins and other nutritionally important constituents significantly reduced, adversely affecting the nutritional and bread making quality in wheat. However, there are evidences suggesting the sustenance of the bread making properties by fertilizer application. Similarly, the CO2 induced changes in the composition of starch in rice grains, result into easy gelatinization and higher viscosity on cooking. These grains bring firmness due to increase in amylose content. Adequately larger size of grains was the outcome of the elevated CO2 effects, in Brassica species. It increased the oil content due to greater acetyl Co A enzyme activity and also help in regulating fatty acid biosynthesis. Some of the nutritionally undesirable fatty acids were significantly reduced in this process, making this oil less harmful for heart patients. The adequate use of fertilizer application and selection pressure of breeders may significantly contribute in developing cultivars, which will counter the adverse effect of rising atmospheric CO2 on grain quality.

A hospital-based study on pulmonary function tests and exercise tolerance in patients of chronic obstructive pulmonary disease and other diseases.

A total of 105 male and 60 female patients were screened in the respiratory medicine outpatients' department, Institute of Postgraduate Medical Education & Research, Kolkata between December, 2002 and January, 2005. Chronic obstructive pulmonary disease patients were diagnosed on the basis of history and clinical examination while patients with body mass index > or =25 and otherwise disease-free were grouped as overweights. Patients suffering from other diseases like systemic hypertension, etc, were referred from other departments after proper evaluation. The patients and controls (n=10) each for male and female groups were subjected to spirometry using computerised electronic spirometer while exercise tolerance was evaluated by modified Harvard step test. Thirty-nine male and 21 female patients were diagnosed and grouped in chronic obstructive pulmonary disease group. Both purely obstructive [forced expiratory volume in 1 second (FEV1)/forced vital capacity (FVC)% pred<70 and reduced FEV1% pred] and mixed (both obstructive and restrictive pattern ie, FEV1/FVC% pred normal or supernormal, FVC% pred <80 indicating restrictive pattern and forced expiratory flow between 25% and 75% of the vital capacity (FEF(25-75)) pred or peak expiratory flow rate (PEFR)% pred <70 indicating early small airway obstruction pattern were seen in both sexes. Although the exercise tolerance values were non-significant in both sexes in chronic obstructive pulmonary disease obstructive pattern group, in mixed pattern group it was seen significant reduction compared to control. Hypertensives (21 males and 7 females) showed obstructive spirometric pattern. Exercise tolerance values were significantly reduced compared to controls. Male overweights (n=13) showed restrictive pattern while female overweights (n=8) showed obstructive pattern in spirometry. Exercise tolerance values were non-significant compared to control in both the groups. In ischaemic heart disease patients (n=6) FEV1%pred showed significant reduction in spirometry. In patients suffering from type 2 diabetes mellitus (n=4), post-tuberculous group (n=7), hypothyroid (n=6), collagen vascular disease group (n=6) showed restrictive spirometric pattern and the above groups including IHD patients showed significant reduction in exercise tolerance values. Some authors have stated that mixed ventilatory defect is characterised by low FEV1/FVC% pred in spirometry and low lung volumes where the lung volumes have to be ascertained by other methods but in the present investigation it was observed that mixed ventilatory defect can be estimated by spirometry; PEFR and/or FEF(25-75%). pred <70% whereas FEV1/FVC% pred is normal or supernormal. This finding is completely new one to predict mixed ventilatory defect.