A statistically guided grid generation method and its application to intermolecular potential energy surfaces.

We present a method for the generation of points in space needed to create training data for fitting of nonlinear parametric models. This method uses statistical information extracted from an initial fit on a sparse grid to select optimal grid points in an iterative manner and is, therefore, called the iterative variance minimizing grid approach. We demonstrate the method in the case of six-dimensional intermolecular potential energy surfaces (PESs) fitted to ab initio computed interaction energies.

Automatic Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces.

A method is developed for automatic generation of nonreactive intermolecular two-body potential energy surfaces (PESs) including intramonomer degrees of freedom. This method, called flex-autoPES, is an extension of the autoPES method developed earlier, which assumes rigid monomers. In both cases, the whole PES development proceeds without any human intervention.

Molecular dimers of methane clathrates: ab initio potential energy surfaces and variational vibrational states.

Motivated by the energetic and environmental relevance of methane clathrates, highly accurate ab initio potential energy surfaces (PESs) have been developed for the three possible dimers of the methane and water molecules: (H2O)2, CH4·H2O, and (CH4)2. While only a single monomer geometry was used for each monomer in the ab initio calculations, the PES parameterization makes it possible to produce distinct surfaces for all isotopologues within the rigid-monomer approximation. The PESs were fitted to computations at the frozen-core coupled-cluster level with single, double, and non-iterative triple excitations, employing basis sets of augmented triple- and quadruple-zeta quality plus bond functions, followed by extrapolations to the complete basis set limit.

Laboratory performance of sweat conductivity for the screening of cystic fibrosis.

Background: There are several complementary English-language guidelines for the performance of the sweat chloride test. These guidelines also incorporate information for the collection of conductivity samples. However, recommendations for the measurement and reporting of sweat conductivity are less clear than for sweat chloride.

A retrospective cohort review of intrahepatic cholestasis of pregnancy in a South Australian population.

Objective: To review the management and outcomes of Intrahepatic Cholestasis of Pregnancy (ICP) in South Australia (SA) over the past decade.

Design: Retrospective cohort review.

Setting: Public clinics at two teaching hospitals in SA.

Automatic Generation of Intermolecular Potential Energy Surfaces.

A method is developed for automatic generation of intermolecular two-body, rigid-monomer potential energy surfaces based on symmetry-adapted perturbation theory (SAPT). It is also possible to substitute SAPT interaction energies by values computed using sufficiently high-level supermolecular methods. The long-range component of the potential is obtained from a rigorous asymptotic expansion with ab initio computed coefficients which seamlessly connects to SAPT interaction energies at large separations.

An automated and objective method for age partitioning of reference intervals based on continuous centile curves.

Reference intervals are the most commonly used decision support tool when interpreting quantitative laboratory results. They may require partitioning to better describe subpopulations that display significantly different reference values. Partitioning by age is particularly important for the paediatric population since there are marked physiological changes associated with growth and maturation.

Report on the sixth blind test of organic crystal structure prediction methods.

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations.

Screening for Down syndrome in the second trimester of pregnancy.

Antenatal screening for fetal anomalies has provided women and their partners with information to make reproductive choices based on the risk of serious chromosomal or structural defects since the 1990s. Alternative tests include first-trimester screening (combined ultrasound and maternal serum markers), second-trimester maternal serum markers and noninvasive cell-free DNA testing. The recent recommendations by the Royal Australian and New Zealand College of Obstetrics and Gynaecology and the Human Genetics Society of Australasia against second-trimester triple testing are based on unsound performance criteria, raise several contestable issues around access and equity and challenge the principles of governments providing affordable options.

Trends and physiology of common serum biochemistries in children aged 0-18 years.

The aim of this study was to visually present and discuss in detail the physiological trends of 22 serum biochemistries in children aged 0-18.A data-mining, LMS (lambda, mu, and sigma) approach was employed to derive the smoothed continuous serum biochemistry centile charts, after application of stringent outlier exclusion criteria.Serum sodium and calculated osmolality are low in early life and rise with age due to maturing kidney and body water redistribution.

Paediatric reference interval and biological variation trends of thyrotropin (TSH) and free thyroxine (T4) in an Asian population.

Aims: To describe the reference intervals and biological variation data for thyrotropin (TSH) and free thyroxine (FT4) in a mixed Asian population using an indirect sampling approach and to compare them with published reports.

Methods: TSH and FT4 of children measured once or twice over a 7-year period (2008-2014) at primary-care and tertiary-care settings were extracted from the laboratory information system. After excluding outliers, age-related reference intervals were derived using the Lambda-Mu-Sigma (LMS) approach, while age-partitioned biological variation data were obtained according to recommendations by Fraser and Harris.

Indirect estimation of pediatric between-individual biological variation data for 22 common serum biochemistries.

Objectives: Derivation of between-individual biological variation (CVg) data requires repeat sampling of the same subject, which is undesirable and challenging in children. We describe an indirect sampling (data mining) approach to obtain these data in children.

Methods: Twenty-two serum biochemistry results from 6,989 children, who visited their primary care physician in Queensland, Australia, and were tested only twice within a year were included.

Derivation of pediatric within-individual biological variation by indirect sampling method: an LMS approach.

Objectives: Pediatric within-individual biological variation (CVi) is a challenge to derive by direct sampling due to clinical, logistical, and ethical barriers.

Methods: Laboratory results of 22 basic biochemistry tests performed on 9,356 children who visited primary care physicians more than once over a year were obtained from a large laboratory network in Australia. The CVi were calculated as (CVT (2) - CVa (2))(0.

Development of paediatric biochemistry centile charts as a complement to laboratory reference intervals.

Age-specific paediatric reference intervals are used in interpretation of laboratory results. However, interpretation may be problematic when a child just crosses an age bracket and the difference between the original and the subsequent age-specific reference interval is large. Moreover, details about the physiological changes with age may be masked.

Diagnostic performance of serum cobalamin tests: a systematic review and meta-analysis.

Aims: Serum cobalamin (cbl, vitamin B(12)) tests are routinely ordered for investigating conditions potentially amenable to cbl supplementation. This study aimed to systematically assess the evidence of diagnostic accuracy for serum cbl tests across patient subgroups.

Methods: Seven medical databases were searched (1990 to November 2009).

Determining urinary calcium/creatinine cut-offs for the paediatric population using published data.

Background: The purpose of this study was to determine a cut-off above which a result is considered abnormal for 'spot' calcium-to-creatinine ratio (Ca/Cr) in urine in the paediatric age group. While the cut-offs are not well established, there are many published reports of urine Ca/Cr excretion ratio in the literature. Rather than undertaking a difficult, time-consuming, expensive, and ultimately redundant study, an analysis of these published works was undertaken to determine urine Ca/Cr cut-offs for the laboratory.

Newborn screening in South Australia: is it universal?

Objective: To determine the biochemical screening rate of newborns in South Australia and the factors associated with babies not being screened.

Design: Matching of data in the SA Newborn Screening Centre database (acquired from Guthrie cards) with the SA perinatal data collection (compiled from supplementary birth records) to determine how many newborns missed screening. Risk factors for missed screening were identified from sociodemographic and clinical variables recorded in the perinatal data collection and analysed by multivariable unconditional logistic regression analysis.