Towards an expert system for enantioseparations: induction of rules using machine learning

A commercially available machine induction tool was used in an attempt to automate the acquisition of the knowledge needed for an expert system for enantioseparations by High Performance Liquid Chromatography using Pirkle-type chiral stationary phases (CSPs). Various rule-sets were induced that recommended particular CSP chiral selectors based on the structural features of an enantiomer pair. The results suggest that the accuracy of the optimal rule-set is 63% + or - 3% which is more than ten times greater than the accuracy that would have resulted from a random choice

A review of expert systems for chromatography

Expert systems for chromatography are reviewed. A taxonomy is proposed that allows present (and future) expert systems in this area to be classified and facilitates an understanding of their inter-relationship. All the systems are described focusing on the reasons for their development, what their purpose was and how they were to be used. The engineering methods, knowledge representations, tools and architectures used for the systems are compared and contrasted in a discussion covering all the stages of the development life cycle of expert systems. The review reveals that too often developers of expert systems for chromatography do not justify their decisions on engineering matters and that the literature suggests that many ideas advocated by knowledge engineers are not being used

Microplastic ingestion decreases energy reserves in marine worms

The indiscriminate disposal of plastic to the environment is of concern. Microscopic plastic litter (<5 mm diameter; 'microplastic') is increasing in abundance in the marine environment, originating from the fragmentation of plastic items and from industry and personal-care products [1]. On highly impacted beaches, microplastic concentrations (<1mm) can reach 3% by weight, presenting a global conservation issue [2]. Microplastics are a novel substrate for the adherence of hydrophobic contaminants [1], deposition of eggs [3], and colonization by unique bacterial assemblages [4]. Ingestion by indiscriminate deposit-feeders has been reported, yet physical impacts remain understudied [1]. Here, we show that deposit-feeding marine worms maintained in sediments spiked with microscopic unplasticised polyvinylchloride (UPVC) at concentrations overlapping those in the environment had significantly depleted energy reserves by up to 50% (Figure 1). Our results suggest that depleted energy reserves arise from a combination of reduced feeding activity, longer gut residence times of ingested material and inflammation.This work was funded by the Department for Environment, Food & Rural Affairs; 1-SW-P-N21-000-031-DN-A1-05102. We thank Peter Splatt for SEM imaging assistance, Professor Stuart Bearhop for invaluable comments on the manuscript and Dr. Adil Bakir for UPVC chemistry analyses

Knowledge discovery in databases: application to chromatography

This paper reviews emerging computer techniques for discovering knowledge from databases and their application to various sets of separation data. The data-sets include the separation of a diverse range of analytes using either liquid, gas or ion chromatography. The main conclusion is that the new techniques should help to close the gap between the rate at which chromatographic data is gathered and stored electronically and the rate at which it can be analysed and understood

Using inductive logic programming to discover knowledge hidden in chemical data

This paper demonstrates how general purpose tools from the field of Inductive Logic Programming (ILP) can be applied to analytical chemistry. As far as these authors are aware, this is the first published work to describe the application of the ILP tool Golem to separation science. An outline of the theory of ILP is given, together with a description of Golem and previous applications of ILP. The advantages of ILP over classical machine induction techniques, such as the Top-Down-Induction-of-Decision-Tree family, are explained. A case-study is then presented in which Golem is used to induce rules which predict, with a high accuracy (82%), whether each of a series of attempted separations succeed or fail. The separation data was obtained from published work on the attempted separation of a series of 3-substituted phthalide enantiomer pairs on (R)-N-(3,5-dinitrobenzoyl)-phenylglycine

Presence and Persistence of Ebola or Marburg Virus in Patients and Survivors: A Rapid Systematic Review

Background: The 2013-15 Ebola outbreak was unprecedented due to sustainedtransmission within urban environments and thousands of survivors. In 2014 the World Health Organization stated that there was insufficient evidence to give definitive guidance about which body fluids are infectious and when they pose a risk to humans. We report a rapid systematic review of published evidence on the presence of filoviruses in body fluids of infected people and survivors. Methods: Scientific articles were screened for information about filovirus in human body fluids. The aim was to find primary data that suggested high likelihood of actively infectious filovirus in human body fluids (viral RNA). Eligible infections were from Marburg virus (MARV or RAVV) and Zaire, Sudan, Taï Forest and Bundibugyo species of Ebola. [1] Cause of infection had to be laboratory confirmed (in practice either tissue culture or RT-PCR tests), or evidenced by compatible clinical history with subsequent positivity for filovirus antibodies or inflammatory factors. Data were extracted and summarized narratively. Results: 6831 unique articles were found, and after screening, 33 studies were eligible. For most body fluid types there were insufficient patients to draw strong conclusions, and prevalence of positivity was highly variable. Body fluids taken >16 days after onset were usually negative. In the six studies that used both assay methods RT-PCR tests for filovirus RNA gave positive results about 4 times more often than tissue culture. Conclusions: Filovirus was reported in most types of body fluid, but not in every sample from every otherwise confirmed patient. Apart from semen, most non-blood, RT-PCR positive samples are likely to be culture negative and so possibly of low infectious risk. Nevertheless, it is not apparent how relatively infectious many body fluids are during or after illness, even when culture-positive, not least because most test results come from more severe cases. Contact with blood and blood-stained body fluids remains the major risk for disease transmission because of the known high viral loads in blood