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Correlation and redundancy on machine learning performance for chemical databases

Published: Feb 19, 2018

Author(s): Hongzhi Li, Wenze Li, Xuefeng Pan, Jiaqi Huang, Ting Gao, LiHong Hu, Hui Li, Yinghua Lu

Journal: Journal of Chemometrics

Abstract Variable reduction is an essential step for establishing a robust, accurate, and generalized machine learning model. Variable correlation and redundancy/total correlation are the primary considerations in many variable reduction methods given that they directly impact model performances. However, their effects vary from one class of databases to another. To clarify their effects on regression models on the basis of small...

Read More thumbnail image: Correlation and redundancy on machine learning performance for chemical databases

Understanding the importance of process alarms based on the analysis of deep recurrent neural networks trained for fault isolation

Published: Feb 19, 2018

Author(s): Gyula Dorgo, Peter Pigler, Janos Abonyi

Journal: Journal of Chemometrics

Abstract The identification of process faults is a complex and challenging task due to the high amount of alarms and warnings of control systems. To extract information about the relationships between these discrete events, we utilise multitemporal sequences of alarm and warning signals as inputs of a recurrent neural network–based classifier and visualise the network by principal component analysis. The similarity of the events and...

Read More thumbnail image: Understanding the importance of process alarms based on the analysis of deep recurrent neural networks trained for fault isolation

Analysis of 13 C and 14 C labeling in pyruvate and lactate in tumor and blood of lymphoma‐bearing mice injected with 13 C‐ and 14 C‐labeled pyruvate

Published: Feb 19, 2018

Author(s): E.M. Serrao, M.I. Kettunen, T.B. Rodrigues, D.Y. Lewis, F.A. Gallagher, D.E. Hu, K.M. Brindle

Journal: NMR in Biomedicine

Measurements of hyperpolarized 13C label exchange between injected [1‐13C]pyruvate and the endogenous tumor lactate pool can give an apparent first‐order rate constant for the exchange. The determination of the isotope flux, however, requires an estimate of the labeled pyruvate concentration in the tumor. This was achieved here by measurement of the tumor uptake of [1‐14C]pyruvate, which showed that <2% of the injected pyruvate reached the tumor...

Read More thumbnail image: Analysis of 13 C and 14 C labeling in pyruvate and lactate in tumor and blood of lymphomabearing mice injected with 13 C and 14 Clabeled pyruvate

Nano‐amylose‐2,3‐bis(3,5‐dimethylphenylcarbamate)‐silica hybrid sol immobilized on open tubular capillary column for capillary electrochromatography enantioseparation

Published: Feb 19, 2018

Author(s): Yaming Sun, Qi Wu, Xiaofeng Shi, Jie Gao, Shuqing Dong, Liang Zhao

Journal: ELECTROPHORESIS

Abstract The chiral organic‐inorganic hybrid materials can exhibit a high loading, and the chiral selector nanoparticles can create efficient stationary phases for open‐tubular capillary electrochromatography (OT‐CEC). Hence, a novel protocol for the preparation of an OT column coated with nano‐amylose‐2,3‐bis(3,5‐dimethylphenylcarbamate) (nano‐ABDMPC)‐silica hybrid sol through in situ layer‐by‐layer self‐assembly method was...

Read More thumbnail image: Nanoamylose23bis35dimethylphenylcarbamatesilica hybrid sol immobilized on open tubular capillary column for capillary electrochromatography enantioseparation

Development of an electrophoretic method based on nanostructured materials for HbA1c determination

Published: Feb 19, 2018

Author(s): Mariana Hamer, Narella Bassi, Denise Agata Grela

Journal: ELECTROPHORESIS

Abstract Glycosylated hemoglobin (HbA1c) detection is performed routinely in hospitals as it is the most widespread confirmatory diagnosis of diabetes mellitus. Here we present a novel CE method for measuring HbA1c by introducing silica nanoparticles (NPs) modified with a boronic acid derivative (sugar loadings of 51 ± 2 μg/mg) as pseudo‐stationary phase. Before the sample injection, SiO2NP─B(OH)2 were introduced via pressure....

Read More thumbnail image: Development of an electrophoretic method based on nanostructured materials for HbA1c determination

Selective extraction of high‐value phenolic compounds from distillation wastewater of basil ( Ocimum basilicum L.) by pressurized liquid extraction

Published: Feb 16, 2018

Author(s): Imma Pagano, Andrea del Pilar Sánchez‐Camargo, Jose Antonio Mendiola, Luca Campone, Alejandro Cifuentes, Luca Rastrelli, Elena Ibañez

Journal: ELECTROPHORESIS

Abstract During the essential oil steam distillation from aromatic herbs, huge amounts of distillation wastewaters (DWWs) are generated. These by‐products represent an exceptionally rich source of phenolic compounds such as rosmarinic acid (RA) and caffeic acid (CA). Herein, the alternative use of dried basil DWWs (dDWWs) to perform a selective extraction of RA and CA by pressurized liquid extraction (PLE) employing bio‐based...

Read More thumbnail image: Selective extraction of highvalue phenolic compounds from distillation wastewater of basil  Ocimum basilicum L_ by pressurized liquid extraction

Validation of a fully automated solid‐phase extraction and ultra‐high‐performance liquid chromatography–tandem mass spectrometry method for quantification of 30 pharmaceuticals and metabolites in post‐mortem blood and brain samples

Published: Feb 15, 2018

Author(s): Marie Katrine Klose Nielsen, Michael Nedahl, Sys Stybe Johansen, Kristian Linnet

Journal: Drug Testing and Analysis

Abstract In this study, we present the validation of an analytical method capable of quantifying 30 commonly encountered pharmaceuticals and metabolites in whole blood and brain tissue from forensic cases. Solid‐phase extraction was performed by a fully automated robotic system, thereby minimising manual labour and human error while increasing sample throughput, robustness, and traceability. The method was validated in blood in...

Read More thumbnail image: Validation of a fully automated solidphase extraction and ultrahighperformance liquid chromatographytandem mass spectrometry method for quantification of 30 pharmaceuticals and metabolites in postmortem blood and brain samples

Pregnancy greatly affects the steroidal module of the Athlete Biological Passport

Published: Feb 15, 2018

Author(s): Jenny Mullen, Yifat Gadot, Emma Eklund, Alexander Andersson, Jenny J. Schulze, Magnus Ericsson, Angelica Lindén Hirschberg, Anders Rane, Lena Ekström

Journal: Drug Testing and Analysis

Abstract Concentrations of urinary steroids are measured in anti‐doping test programs to detect doping with endogenous steroids. These concentrations are combined into ratios and followed over time in the steroidal module of the Athlete Biological Passport (ABP). The most important ratio in the ABP is the testosterone/epitestosterone (T/E) ratio but this ratio is subject to intra‐individual variations, especially large in women,...

Read More thumbnail image: Pregnancy greatly affects the steroidal module of the Athlete Biological Passport

Different in vitro and in vivo tools for elucidating the human metabolism of alpha‐cathinone‐derived drugs of abuse

Published: Feb 15, 2018

Author(s): Sascha K. Manier, Lilian H.J. Richter, Jan Schäper, Hans H. Maurer, Markus R. Meyer

Journal: Drug Testing and Analysis

Abstract In vitro and in vivo experiments are widely used for studying the metabolism of new psychoactive substances (NPS). The availability of such data is required for toxicological risk assessments and development of urine screening approaches. This study investigated the in vitro metabolism of the 5 pyrrolidinophenone‐derived NPS alpha‐pyrrolidinobutyrophenone (alpha‐PBP), alpha‐pyrrolidinopentiothiophenone (alpha‐PVT),...

Read More thumbnail image: Different in vitro and in vivo tools for elucidating the human metabolism of alphacathinonederived drugs of abuse

Enhancement of R aman scattering signal using photonic nanojet of portable and reusable single microstructures

Published: Feb 15, 2018

Author(s): Akash Arya, Ranjit Laha, Gour Mohan Das, Venkata Ramanaiah Dantham

Journal: Journal of Raman Spectroscopy

Abstract We report the enhancement of Raman scattering signal for the first time using photonic nanojet of a lollipop‐shaped microstructure (LMS) fabricated with the help of a nanosecond CO2 laser. The LMS consists of a dielectric microsphere attached to a long stem/tapered fiber. The enhancement was achieved by focusing the incident laser light on sample surface through the microsphere of LMS. The experimentally observed enhancement ...

Read More thumbnail image: Enhancement of R aman scattering signal using photonic nanojet of portable and reusable single microstructures

Maximizing sensitivity for fast GABA edited spectroscopy in the visual cortex at 7 T

Published: Feb 14, 2018

Author(s): Arjan D. Hendriks, Alessio Fracasso, Catalina S. Arteaga de Castro, Mark W.J.M. Gosselink, Peter R. Luijten, Natalia Petridou, Dennis W.J. Klomp

Journal: NMR in Biomedicine

The combination of functional MRI (fMRI) and MRS is a promising approach to relate BOLD imaging to neuronal metabolism, especially at high field strength. However, typical scan times for GABA edited spectroscopy are of the order of 6‐30 min, which is long compared with functional changes observed with fMRI. The aim of this study is to reduce scan time and increase GABA sensitivity for edited spectroscopy in the...

Read More thumbnail image: Maximizing sensitivity for fast GABA edited spectroscopy in the visual cortex at 7T

Uniform experimental design in chemometrics

Published: Feb 14, 2018

Author(s): Qing‐Song Xu, Yuan‐Da Xu, Lan Li, Kai‐Tai Fang

Journal: Journal of Chemometrics

Abstract Experimental designs and modeling are very important in chemometrics and chemical engineering. There are many kinds of experimental designs, which include the fractional factorial design (including the orthogonal design), the optimal regression design, and the uniform design. The uniform experimental design can be regarded as a fractional factorial design with model uncertainty, a space filling design for computer...

Read More thumbnail image: Uniform experimental design in chemometrics

Structural and photoelectron studies of Sn‐SnOx and SnO2 nanoparticles on TiO2 (110) surface

Published: Feb 14, 2018

Author(s): O. Leiko, Y. Kosto, K. Mašek

Journal: Surface and Interface Analysis

An Sn‐SnOx nanoparticles were prepared by the deposition of metallic tin in the reactive atmosphere of atomic oxygen. An oxidation of Sn‐SnOx nanoparticles in the oxygen pressures up to 3 mbar at 550 K in near‐ambient pressure (NAP) cell led to the formation of SnO2 nanoparticles. Both kinds of nanoparticles were investigated by means of photoelectron spectroscopies (XPS, NAP‐XPS), energy‐dispersive X‐ray spectroscopy (EDX), reflection...

Read More thumbnail image: Structural and photoelectron studies of SnSnOx and SnO2 nanoparticles on TiO2 110 surface

Rotational CARS thermometry and concentration measurements in ethane‐nitrogen mixtures using Fourier analysis

Published: Feb 14, 2018

Author(s): Ali Hosseinnia, Emil Nordström, Hesameddin Fatehi, Joakim Bood, Per‐Erik Bengtsson

Journal: Journal of Raman Spectroscopy

Abstract Rotational coherent anti‐Stokes Raman scattering (CARS) is an established diagnostic technique for thermometry and species concentration measurements of di‐atomics and tri‐atomics in combustion processes; however, studies on hydrocarbon fuel molecules have been scarce. In this work, we have investigated the diagnostic potential for rotational CARS on ethane with emphasis on concentration measurements in mixtures with...

Read More thumbnail image: Rotational CARS thermometry and concentration measurements in ethanenitrogen mixtures using Fourier analysis

Nanosecond time‐resolved Raman spectroscopy for solving some Raman problems such as luminescence or thermal emission

Published: Feb 14, 2018

Author(s): E.S. Fotso Gueutue, A. Canizares, P. Simon, N. Raimboux, L. Hennet, M.‐R. Ammar

Journal: Journal of Raman Spectroscopy

Abstract Raman spectroscopy is experimentally widely available and relatively simple to perform at room temperature. Some difficulties nevertheless remain, as for instance separating some various contributions from the Raman spectrum, such as thermal emission for high temperature measurements or luminescence. Here, an optimized time‐resolved Raman spectroscopy system based on a gated detection and a nanosecond pulsed laser...

Read More thumbnail image: Nanosecond timeresolved Raman spectroscopy for solving some Raman problems such as luminescence or thermal emission

A biofilm resistance surface yielded by grafting of antimicrobial peptides on stainless steel surface

Published: Feb 14, 2018

Author(s): Pan Cao, Chengqing Yuan, Jinfei Xiao, Xiaoyan He, Xiuqin Bai

Journal: Surface and Interface Analysis

Anti‐biofilm formation on the surface is a severe issue in medical implants, hull surface, and food industry. Antimicrobial peptide, magainin II, was covalently bound to stainless steel surfaces through multi‐step modification. The untreated and modified samples were analyzed by SEM‐EDS, XPS, and contact angle, respectively, which indicated the peptide was immobilized on the surfaces. The antimicrobial tests of modified samples were...

Read More thumbnail image: A biofilm resistance surface yielded by grafting of antimicrobial peptides on stainless steel surface

Model transfer for Raman‐spectroscopy‐based bacterial classification

Published: Feb 14, 2018

Author(s): Shuxia Guo, Ralf Heinke, Stephan Stöckel, Petra Rösch, Jürgen Popp, Thomas Bocklitz

Journal: Journal of Raman Spectroscopy

Abstract Raman spectroscopy has gained increasing attention in biomedical diagnostics thanks to instrumental developments and chemometric models that enhance the accuracy and speed of this technique. In particular, a model transfer procedure is needed if the chemometric models are utilized to predict a new dataset measured under (secondary) conditions different to the training data (primary). The model transfer methods try to...

Read More thumbnail image: Model transfer for Ramanspectroscopybased bacterial classification

DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

Published: Feb 14, 2018

Author(s): Marco Pagliai, Iacopo Osticioli, Austin Nevin, Salvatore Siano, Gianni Cardini, Vincenzo Schettino

Journal: Journal of Raman Spectroscopy

Abstract The IR and Raman spectra of alizarin, purpurin, kermesic acid, and carminic acid have been computed performing density functional theory calculations at the B3LYP/6‐31G(d) level of theory. The computational approach adopted has been validated on the basis of a series of calculations with different level of theory on the anthraquinone molecule, the common moiety of these dyes. The computed vibrational frequencies have been...

Read More thumbnail image: DFT calculations of the IR and Raman spectra of anthraquinone dyes and lakes

Laser‐induced oxidation of UO 2 : A Raman study

Published: Feb 14, 2018

Author(s): J.M. Elorrieta, L.J. Bonales, M. Naji, D. Manara, V.G. Baonza, J. Cobos

Journal: Journal of Raman Spectroscopy

Abstract A reliable method to probe and characterise the oxidation of actinide oxides by means of Raman spectroscopy is introduced. The present so‐called Raman laser heating method enables studying the behaviour of various compounds at high temperatures and under a given atmosphere with the unique alteration of a small amount of sample, which is certainly advantageous in terms of safety when handling hazardous or radioactive...

Read More thumbnail image: Laserinduced oxidation of UO 2  A Raman study

Comparison of reproducibility of single voxel spectroscopy and whole‐brain magnetic resonance spectroscopy imaging at 3T

Published: Feb 13, 2018

Author(s): Yue Zhang, Edward Taub, Nouha Salibi, Gitendra Uswatte, Andrew A. Maudsley, Sulaiman Sheriff, Brent Womble, Victor W. Mark, David C. Knight

Journal: NMR in Biomedicine

To date, single voxel spectroscopy (SVS) is the most commonly used MRS technique. SVS is relatively easy to use and provides automated and immediate access to the resulting spectra. However, it is also limited in spatial coverage. A new and very promising MRS technique allows for whole‐brain MR spectroscopic imaging (WB‐MRSI) with much improved spatial resolution. Establishing the reproducibility of data obtained using SVS and WB‐MRSI is...

Read More thumbnail image: Comparison of reproducibility of single voxel spectroscopy and wholebrain magnetic resonance spectroscopy imaging at 3T
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