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  • 1
    Language: English
    In: Journal of neuro-oncology, 2016-02-13, Vol.127 (3), p.463-472
    Description: The ability to diagnose cancer rapidly with high sensitivity and specificity is essential to exploit advances in new treatments to lead significant reductions in mortality and morbidity. Current cancer diagnostic tests observing tissue architecture and specific protein expression for specific cancers suffer from inter-observer variability, poor detection rates and occur when the patient is symptomatic. A new method for the detection of cancer using 1 μl of human serum, attenuated total reflection—Fourier transform infrared spectroscopy and pattern recognition algorithms is reported using a 433 patient dataset (3897 spectra). To the best of our knowledge, we present the largest study on serum mid-infrared spectroscopy for cancer research. We achieve optimum sensitivities and specificities using a Radial Basis Function Support Vector Machine of between 80.0 and 100 % for all strata and identify the major spectral features, hence biochemical components, responsible for the discrimination within each stratum. We assess feature fed-SVM analysis for our cancer versus non-cancer model and achieve 91.5 and 83.0 % sensitivity and specificity respectively. We demonstrate the use of infrared light to provide a spectral signature from human serum to detect, for the first time, cancer versus non-cancer, metastatic cancer versus organ confined, brain cancer severity and the organ of origin of metastatic disease from the same sample enabling stratified diagnostics depending upon the clinical question asked.
    Subject(s): Adolescent ; Adult ; Aged ; Aged, 80 and over ; Algorithms ; Analysis ; ATR-FTIR ; Biomarkers, Tumor - blood ; Brain Neoplasms - blood ; Brain Neoplasms - diagnosis ; Brain tumors ; Cancer ; Case-Control Studies ; Cell Differentiation ; Diagnosis ; Diagnostics ; Early Detection of Cancer ; Female ; Follow-Up Studies ; Glioma ; Gliomas ; Health aspects ; Humans ; Infrared spectroscopy ; Laboratory Investigation ; Male ; Medicine ; Medicine & Public Health ; Metastasis ; Middle Aged ; Mortality ; Neoplasm Grading ; Neurology ; Oncology ; Prognosis ; Rapid ; Serum ; Spectroscopy ; Spectroscopy, Fourier Transform Infrared - methods ; Support Vector Machine ; Young Adult
    ISSN: 0167-594X
    E-ISSN: 1573-7373
    Source: Alma/SFX Local Collection
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  • 2
    Language: English
    In: Rapid communications in mass spectrometry, 2021-04, Vol.35 (S2), p.e8536-n/a
    Description: Rationale Deuterium exchange has been demonstrated to provide additional information to accurate mass measurement and collision‐induced dissociation on unknown chemical structures. An enhanced method for rapid deuterium exchange could make this technique more routine for structural elucidation. Open port sampling interface mass spectrometry (OPSI‐MS) with an aprotic solvent offers a rapid method for performing deuterium incorporation. Methods Samples of standard drug molecules have been analysed by OPSI‐MS directly from solids using a make‐up flow of acetonitrile + 0.1% trifluoroacetic acid. The resultant spectra were compared with those obtained by OPSI‐MS analysis of the samples dissolved in deuterium oxide (D2O). Solutions of these molecules in acetonitrile/D2O were analysed using an Atmospheric Solids Analysis Probe (ASAP) at different temperatures to compare the suitability of this technique. Results The number of exchangeable hydrogens was obtained through deuterium exchange using the OPSI source, although there was some incomplete exchange or back‐exchange observed. Molecules with one to five exchangeable hydrogens were successfully analysed. ASAP analysis produced more complicated spectra with higher levels of incomplete or back‐exchanged ions; this was more pronounced at higher temperatures. Conclusions The use of OPSI provides a method for the rapid determination of the number of exchangeable hydrogens within a molecule. This yields useful information as an aid to the structural elucidation of unknowns. ASAP produces incomplete exchange and cannot be used for incorporation studies.
    Subject(s): Acetonitrile ; Deuterium ; Heavy water ; Mass spectrometry ; Nitriles ; Sampling ; Scientific imaging ; Spectroscopy
    ISSN: 0951-4198
    E-ISSN: 1097-0231
    Source: Hellenic Academic Libraries Link
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  • 3
    Language: English
    In: Scientific reports, 2016-02-04, Vol.6 (1), p.20173-20173
    Description: Accurate early diagnosis is critical to patient survival, management and quality of life. Biofluids are key to early diagnosis due to their ease of collection and intimate involvement in human function. Large-scale mid-IR imaging of dried fluid deposits offers a high-throughput molecular analysis paradigm for the biomedical laboratory. The exciting advent of tuneable quantum cascade lasers allows for the collection of discrete frequency infrared data enabling clinically relevant timescales. By scanning targeted frequencies spectral quality, reproducibility and diagnostic potential can be maintained while significantly reducing acquisition time and processing requirements, sampling 16 serum spots with 0.6, 5.1 and 15% relative standard deviation (RSD) for 199, 14 and 9 discrete frequencies respectively. We use this reproducible methodology to show proof of concept rapid diagnostics; 40 unique dried liquid biopsies from brain, breast, lung and skin cancer patients were classified in 2.4 cumulative seconds against 10 non-cancer controls with accuracies of up to 90%.
    Subject(s): Automation ; Biopsy ; Body Fluids - chemistry ; Brain Neoplasms - metabolism ; Brain Neoplasms - pathology ; Breast cancer ; Breast Neoplasms - metabolism ; Breast Neoplasms - pathology ; Dried Blood Spot Testing - instrumentation ; Dried Blood Spot Testing - methods ; Female ; Frequencies ; Humans ; Lasers ; Lasers, Semiconductor ; Lung cancer ; Microscopy, Confocal ; Neuroimaging ; Quality of life ; Reproducibility of Results ; Scanning ; Skin cancer ; Skin Neoplasms - metabolism ; Skin Neoplasms - pathology ; Spectrophotometry, Infrared - instrumentation ; Spectrophotometry, Infrared - methods
    ISSN: 2045-2322
    E-ISSN: 2045-2322
    Source: Nature Open Access
    Source: Academic Search Ultimate
    Source: PubMed Central
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  • 4
    Language: English
    In: Trends in biotechnology (Regular ed.), 2015, Vol.33 (8), p.429-430
    Description: High-throughput label-free technologies such as IR microscopy can objectively assess the effect of drugs upon cellular systems, offering the potential of a valuable preclinical tool that can aid in the drug development process.
    Subject(s): Acquisitions & mergers ; Animals ; Antimitotic agents ; Antineoplastic agents ; Antineoplastic Agents - toxicity ; biomarker ; Biotechnology ; Cancer ; Cell cycle ; Cell Survival - drug effects ; Cells, Cultured ; Cellular ; Classification ; Drug Evaluation, Preclinical - methods ; Drugs ; Flow cytometry ; Fourier transforms ; high-throughput ; Infrared ; Internal Medicine ; Medical research ; Microscopy ; Microscopy - methods ; preclinical screening ; Screening ; spectroscopy ; Spectroscopy, Fourier Transform Infrared - methods ; Studies ; Tools ; Trends
    ISSN: 0167-7799
    E-ISSN: 1879-3096
    Source: Backfile Package - All of Back Files EBS [ALLOFBCKF]
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  • 5
    Language: English
    In: Reaction chemistry & engineering, 2019-08-20, Vol.4 (9), p.1545-1554
    Description: Self-optimising chemical systems have experienced a growing momentum in recent years, with the evolution of self-optimising platforms leading to their application for reaction screening and chemical synthesis. With the desire for improved process sustainability, self-optimisation provides a cheaper, faster and greener approach to the chemical development process. The use of such platforms aims to enhance the capabilities of the researcher by removing the need for labor-intensive experimentation, allowing them to focus on more challenging tasks. The establishment of these systems have enabled opportunities for self-optimising platforms to become a key element of a laboratory's repertoire. To enable the wider adoption of self-optimising chemical platforms, this review summarises the history of algorithmic usage in chemical reaction self-optimisation, detailing the functionality of the algorithms and their applications in a way that is accessible for chemists and highlights opportunities for the further exploitation of algorithms in chemical synthesis moving forward. Self-optimising chemical systems have experienced a growing momentum in recent years. Herein, we review algorithms used for the self-optimisation of chemical reactions in an accessible way for the general chemist.
    Subject(s): Algorithms ; Chemical reactions ; Chemical synthesis ; Chemistry ; Chemistry, Multidisciplinary ; Chemists ; Engineering ; Engineering, Chemical ; Experimentation ; Optimization ; Organic chemistry ; Physical Sciences ; Platforms ; Science & Technology ; Technology
    ISSN: 2058-9883
    E-ISSN: 2058-9883
    Source: Web of Science - Science Citation Index Expanded - 2019〈img src="http://exlibris-pub.s3.amazonaws.com/fromwos-v2.jpg" /〉
    Source: Get It Now
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  • 6
    Language: English
    In: Journal of biophotonics, 2014-04, Vol.7 (3-4), p.180-188
    Description: There are many approaches to measuring the infrared spectrum of a blood serum sample. Naturally, each approach will have both advantages and disadvantages. We report on the progress of the application of infrared spectroscopy in the field of blood serum analysis towards clinical application, with a focus on prostate cancer. In order to perform a high‐powered study with clinical relevance, choosing the most suitable approach must undergo careful consideration. We review the possibilities of using different sample preparation methods and speculate upon the potential pitfalls of both transmission and attenuated total reflectance (ATR) techniques. (© 2014 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
    Subject(s): Algorithms ; Analysis ; ATR ; Biological products ; Biomarkers, Tumor - blood ; blood ; Blood Chemical Analysis - methods ; Calcium Fluoride - chemistry ; FTIR ; Humans ; Infrared spectroscopy ; Male ; Prostate cancer ; Prostatic Neoplasms - blood ; Prostatic Neoplasms - diagnosis ; serum ; Serum - chemistry ; Signal Processing, Computer-Assisted ; Spectrophotometry, Infrared - methods ; Spectroscopy, Fourier Transform Infrared - methods ; transmission
    ISSN: 1864-063X
    E-ISSN: 1864-0648
    Source: Get It Now
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  • 7
    Language: English
    In: Reaction chemistry & engineering, 2022-05-03, Vol.7 (5), p.137-146
    Description: Although kinetic analysis has traditionally been conducted in a batch vessel, continuous-flow aided kinetic analysis continues to swell in popularity. This can be partly attributed to the favourable characteristics of flow reactors and the growth of flow chemistry in general. However, the development of innovative techniques in recent years to obtain more kinetic information using less reaction material, has further accelerated its adoption. These advancements allow faster and more efficient routes to total process understanding, thereby allowing optimum reaction conditions to be identified in process development to maximise product outputs. This minireview documents novel methodologies reported in the recent literature, both to highlight opportunities for their exploitation and to enable further adoption of kinetic analysis in continuous-flow systems in years to come. Although kinetic analysis has traditionally been conducted in a batch vessel, continuous-flow aided kinetic analysis continues to swell in popularity.
    Subject(s): Chemical reactions ; Continuous flow
    E-ISSN: 2058-9883
    Source: Get It Now
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  • 8
    Language: English
    In: Forensic science international, 2016, Vol.266, p.549-554
    Description: Graphical abstract
    Subject(s): Chlorine ; Cigarettes ; Convictions ; Counterfeiting ; Data analysis ; Differentiation ; Elemental analysis ; Fourier transform infrared spectroscopy ; Fourier transforms ; FTIR ; Heavy metals ; Humans ; Identification and classification ; Illegal drugs ; Illicit tobacco ; Infrared spectroscopy ; Leaves ; Mass spectrometry ; Mathematical analysis ; Methods ; Microscopy, Fluorescence ; Molecular chains ; Pathology ; Provenance ; Research ; Scientific imaging ; Spectroscopy ; Spectroscopy, Fourier Transform Infrared ; Standards ; Stretching ; Target markets ; Tobacco ; Tobacco - chemistry ; Tobacco products ; Usage ; X-ray fluorescence analysis ; XRF
    ISSN: 0379-0738
    E-ISSN: 1872-6283
    Source: Backfile Package - All of Back Files EBS [ALLOFBCKF]
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  • 9
    Language: English
    In: Reaction chemistry & engineering, 2021-07-27, Vol.6 (8), p.144-1411
    Description: We herein report experimental applications of a novel, automated computational approach to chemical reaction network (CRN) identification. This report shows the first chemical applications of an autonomous tool to identify the kinetic model and parameters of a process, when considering both catalytic species and various integer and non-integer orders in the model's rate laws. This kinetic analysis methodology requires only the input of the species within the chemical system (starting materials, intermediates, products, etc. ) and corresponding time-series concentration data to determine the kinetic information of the chemistry of interest. This is performed with minimal human interaction and several case studies were performed to show the wide scope and applicability of this process development tool. The approach described herein can be employed using experimental data from any source and the code for this methodology is also provided open-source. We herein report experimental applications of a novel, automated computational approach to chemical reaction network (CRN) identification.
    Subject(s): Automation ; Chemical reactions ; Human performance ; Integers ; Mathematical models ; Parameter estimation ; Parameter identification ; Process parameters
    ISSN: 2058-9883
    E-ISSN: 2058-9883
    Source: Get It Now
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  • 10
    Language: English
    In: Neuro-oncology (Charlottesville, Va.), 2015-11, Vol.17 (suppl 8), p.viii19.4-viii19
    Subject(s): Abstracts
    ISSN: 1522-8517
    E-ISSN: 1523-5866
    Source: PubMed Central
    Source: Alma/SFX Local Collection
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