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Article ; Online: Perspective

Amandine Dispas / Cédric Hubert / Philippe Hubert

Talanta Open, Vol 4, Iss , Pp 100054- (2021)

What constitutes a quality paper in drug analysis?

2021

Keywords	Analytical chemistry ; QD71-142
Language	English
Publishing date	2021-12-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A pharmaceutical-related molecules dataset for reversed-phase chromatography retention time prediction built on combining pH and gradient time conditions

Thomas Van Laethem / Priyanka Kumari / Philippe Hubert / Marianne Fillet / Pierre-Yves Sacré / Cédric Hubert

Data in Brief, Vol 42, Iss , Pp 108017- (2022)

2022

Abstract: There is a rising interest in the modeling and predicting of chromatographic retention. The progress towards more complex and comprehensive models emphasized the need for broad reliable datasets. The present dataset comprises small pharmaceutical ... ...

Abstract	There is a rising interest in the modeling and predicting of chromatographic retention. The progress towards more complex and comprehensive models emphasized the need for broad reliable datasets. The present dataset comprises small pharmaceutical compounds selected to cover a wide range in terms of physicochemical properties that are known to impact the retention in reversed-phase liquid chromatography. Moreover, this dataset was analyzed at five pH with two gradient slopes. It provides a reliable dataset with a diversity of conditions and compounds to support the building of new models. To enhance the robustness of the dataset, the compounds were injected individually, and each sequence of injections included a quality control sample. This unambiguous detection of each compound as well as a systematic analysis of a quality control sample ensured the quality of the reported retention times. Moreover, three different liquid chromatographic systems were used to increase the robustness of the dataset.
Keywords	High performance liquid chromatography ; Small pharmaceutical compounds ; Reverse phase liquid chromatography ; Quantitative structure retention relationship ; Computer applications to medicine. Medical informatics ; R858-859.7 ; Science (General) ; Q1-390
Subject code	540
Language	English
Publishing date	2022-06-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Effectiveness of ultrasound guided interfascial hydrodissection with the use of saline anesthetic solution for myofascial pain syndrome of the upper trapezius

Charidy Suarez-Ramos / Consuelo Gonzalez-Suarez / Ivan Neil Gomez / Maria Katherine Gonzalez / Philippe Hubert Co / Jose Alfonso Llamas

Frontiers in Rehabilitation Sciences, Vol

a single blind randomized controlled trial

2023 Volume 4

Abstract: BackgroundMyofascial pain syndrome (MPS) is described as pain that arise from myofascial trigger points (MTrPs) which is a hyperirritable spot within a taut band of skeletal muscle. A newer needling technique called the interfascial hydrodissection (IH), ...

Abstract	BackgroundMyofascial pain syndrome (MPS) is described as pain that arise from myofascial trigger points (MTrPs) which is a hyperirritable spot within a taut band of skeletal muscle. A newer needling technique called the interfascial hydrodissection (IH), wherein anesthetic saline solution (ASS) is injected between the fascia of the muscles using ultrasound as guide. It is theorized that this technique blocks the nerve branches and improve gliding in between the muscle and fascia.ObjectiveTo determine the short and long-term effects of interfascial hydrodissection using 2% Lidocaine and saline solution compared to dry needling with MPS of the upper trapezius on pain and quality of life using.MethodsThis study is a single-blind randomized controlled trial where ultrasound guided IH with ASS was compared to dry needling (DN) of the MTrPs. Both groups were taught self-stretch exercises (SSE) to be done everyday after the procedure. Outcome measures were pain using the visual analogue scale (VAS) and quality of life assessment with EQ-5D-5l questionnaire. All participants were assessed by a blinded assessor before the intervention, immediately after, 10 and 30 min, one week, two weeks, four weeks, three months, and six months after the procedure. Data Analysis: Two-way mixed ANOVA and follow-up independent T-test were conducted for the outcome measures across several time points between the 2 groups.ResultsA total of 46 participants with two dropouts were all included during the final analysis. Both groups demonstrated significant differences in VAS scores between baseline and the different time points, the IH + SSE group demonstrated the more significant effect size at as compared to the DN + SSE group. For EQ-5D-5l, no statistical differences were seen in all dimensions but there was a larger effect size for usual activities, pain/discomfort and anxiety/depression.ConclusionInterfascial hydrodissection is a technique that can manage both short and long term symptoms of MPS. This could be utilized as an alternative ...
Keywords	myofascial pain syndrome ; interfascial hydrodissection ; upper trapezius ; upper back pain ; wet needling ; Other systems of medicine ; RZ201-999 ; Medical technology ; R855-855.5
Subject code	796
Language	English
Publishing date	2023-12-01T00:00:00Z
Publisher	Frontiers Media S.A.
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Effectiveness of ultrasound guided interfascial hydrodissection with the use of saline anesthetic solution for myofascial pain syndrome of the upper trapezius: a single blind randomized controlled trial.

Suarez-Ramos, Charidy / Gonzalez-Suarez, Consuelo / Gomez, Ivan Neil / Gonzalez, Maria Katherine / Co, Philippe Hubert / Llamas, Jose Alfonso

Frontiers in rehabilitation sciences

2023 Volume 4, Page(s) 1281813

Abstract: Background: Myofascial pain syndrome (MPS) is described as pain that arise from myofascial trigger points (MTrPs) which is a hyperirritable spot within a taut band of skeletal muscle. A newer needling technique called the interfascial hydrodissection ( ... ...

Abstract	Background: Myofascial pain syndrome (MPS) is described as pain that arise from myofascial trigger points (MTrPs) which is a hyperirritable spot within a taut band of skeletal muscle. A newer needling technique called the interfascial hydrodissection (IH), wherein anesthetic saline solution (ASS) is injected between the fascia of the muscles using ultrasound as guide. It is theorized that this technique blocks the nerve branches and improve gliding in between the muscle and fascia. Objective: To determine the short and long-term effects of interfascial hydrodissection using 2% Lidocaine and saline solution compared to dry needling with MPS of the upper trapezius on pain and quality of life using. Methods: This study is a single-blind randomized controlled trial where ultrasound guided IH with ASS was compared to dry needling (DN) of the MTrPs. Both groups were taught self-stretch exercises (SSE) to be done everyday after the procedure. Outcome measures were pain using the visual analogue scale (VAS) and quality of life assessment with EQ-5D-5l questionnaire. All participants were assessed by a blinded assessor before the intervention, immediately after, 10 and 30 min, one week, two weeks, four weeks, three months, and six months after the procedure. Data Analysis: Two-way mixed ANOVA and follow-up independent Results: A total of 46 participants with two dropouts were all included during the final analysis. Both groups demonstrated significant differences in VAS scores between baseline and the different time points, the IH + SSE group demonstrated the more significant effect size at as compared to the DN + SSE group. For EQ-5D-5l, no statistical differences were seen in all dimensions but there was a larger effect size for usual activities, pain/discomfort and anxiety/depression. Conclusion: Interfascial hydrodissection is a technique that can manage both short and long term symptoms of MPS. This could be utilized as an alternative management for those with chronic MPS of the upper trapezius. Philippine health research registry id: PHRR221003-005034.
Language	English
Publishing date	2023-12-11
Publishing country	Switzerland
Document type	Journal Article
ISSN	2673-6861
ISSN (online)	2673-6861
DOI	10.3389/fresc.2023.1281813
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: User-Driven Strategy for In Silico Screening of Reversed-Phase Liquid Chromatography Conditions for Known Pharmaceutical-Related Small Molecules

Thomas Van Laethem / Priyanka Kumari / Bruno Boulanger / Philippe Hubert / Marianne Fillet / Pierre-Yves Sacré / Cédric Hubert

Molecules, Vol 27, Iss 8306, p

2022 Volume 8306

Abstract: In the pharmaceutical field, and more precisely in quality control laboratories, robust liquid chromatographic methods are needed to separate and analyze mixtures of compounds. The development of such chromatographic methods for new mixtures can result ... ...

Abstract	In the pharmaceutical field, and more precisely in quality control laboratories, robust liquid chromatographic methods are needed to separate and analyze mixtures of compounds. The development of such chromatographic methods for new mixtures can result in a long and tedious process even while using the design of experiments methodology. However, developments could be accelerated with the help of in silico screening. In this work, the usefulness of a strategy combining response surface methodology (RSM) followed by multicriteria decision analysis (MCDA) applied to predictions from a quantitative structure–retention relationship (QSRR) model is demonstrated. The developed strategy shows that selecting equations for the retention time prediction models based on the pKa of the compound allows flexibility in the models. The MCDA developed is shown to help to make decisions on different criteria while being robust to the user’s decision on the weights for each criterion. This strategy is proposed for the screening phase of the method lifecycle. The strategy offers the possibility to the user to select chromatographic conditions based on multiple criteria without being too sensitive to the importance given to them. The conditions with the highest desirability are defined as the starting point for further optimization steps.
Keywords	reversed-phase liquid chromatography ; small pharmaceutical compounds ; response surface methodology ; multi-criteria decision analysis ; method development ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2022-11-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: ReadEDTest

Thibault Crouzet / Elise Grignard / François Brion / Etienne B. Blanc / Normand Podechard / Sophie Langouet / Paloma Alonso-Magdalena / Philippe Hubert / Min Ji Kim / Karine Audouze

Environment International, Vol 174, Iss , Pp 107910- (2023)

A tool to assess the readiness of in vitro test methods under development for identifying endocrine disruptors

2023

Abstract: Growing evidence shows that endocrine disruptors (EDs), known to affect the reproductive system, may also disturb other hormone-regulated functions leading to cancers, neurodevelopmental defects, metabolic and immune diseases. To reduce exposure to EDs ... ...

Abstract	Growing evidence shows that endocrine disruptors (EDs), known to affect the reproductive system, may also disturb other hormone-regulated functions leading to cancers, neurodevelopmental defects, metabolic and immune diseases. To reduce exposure to EDs and limit their health effects, development of screening and mechanism-based assays to identify EDs is encouraged. Nevertheless, the crucial validation step of test methods by regulatory bodies is a time- and resource-consuming process. One of the main raisons of this long duration process is that method developers, mainly researchers, are not fully aware of the regulatory needs to validate a test. We propose an online self-assessment questionnaire (SAQ) called ReadEDTest easy to be used by all researchers. The aim of ReadEDTest is to speed up the validation process by assessing readiness criteria of in vitro and fish embryo ED test methods under development. The SAQ is divided into 7 sections and 13 sub-sections containing essential information requested by the validating bodies. The readiness of the tests can be assessed by specific score limits for each sub-section. Results are displayed via a graphical representation to help identification of the sub-sections having sufficient or insufficient information. The relevance of the proposed innovative tool was supported using two test methods already validated by the OECD and four under development test methods.
Keywords	Endocrine disrupting chemicals ; Zebrafish embryo ; OBERON ; Pepper ; Validation process ; IATA ; Environmental sciences ; GE1-350
Language	English
Publishing date	2023-04-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A probabilistic class-modelling method based on prediction bands for functional spectral data: Methodological approach and application to near-infrared spectroscopy.

Hermane, Avohou T / Pierre-Yves, Sacré / Pierre, Lebrun / Philippe, Hubert / Eric, Ziemons

Analytica chimica acta

2020 Volume 1144, Page(s) 130–149

Abstract: Class-modelling methods aim to predict the conformity of new unknown samples with a single target class, using statistical decision rules built exclusively with objects of that class. This article introduces a novel class-modelling method for spectral ... ...

Abstract	Class-modelling methods aim to predict the conformity of new unknown samples with a single target class, using statistical decision rules built exclusively with objects of that class. This article introduces a novel class-modelling method for spectral data. The method uses the concept of β%-prediction band for functional data to classify spectra. The band is defined by an upper and a lower limiting spectra which delimit critical trajectories for β% of future spectra of the target class. It is constructed in three main steps: firstly, a naïve bootstrap sample of calibration spectra is projected onto a parsimonious principal component (PC) basis and their scores are estimated. The posterior predictive distribution of the scores on each PC is estimated using a Bayesian zero-mean normal model. This procedure is repeated on naïve bootstrap estimations of the PCs to obtain the predictive distribution of the scores. These enable to account for all modelling uncertainties including the random deviation of scores from their zero-mean on each PC, uncertainty in the variance of scores (eigenvalue) on each PC, and uncertainty in the PC estimations. Secondly, the predicted scores are back-transformed to the original signal scale to obtain the predictive distribution of future spectra. Thirdly, the predicted spectra are ranked to select the β% most central ones as typical set, whose ranges of variation are used to construct the simultaneous limits of the band. Once the band is constructed, reconstructions of future unknown test spectra by bootstrap PC models are projected onto it, and the extent to which they overlap with it is used to decide their acceptance or rejection. The statistical properties and classification performances of the proposed prediction band are evaluated on real near-infrared datasets and compared to the well-known soft-independent modelling of class analogy (SIMCA) model. The results of the evaluation provide evidence that the proposed prediction band possesses satisfactory predictive performances. It even outperforms the SIMCA while offering attractive advantages like risk-management and straightforward physical interpretability of outlyingness patterns of tested spectra.
Language	English
Publishing date	2020-12-01
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	1483436-4
ISSN	1873-4324 ; 0003-2670
ISSN (online)	1873-4324
ISSN	0003-2670
DOI	10.1016/j.aca.2020.11.039
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Comparison of Vibrational Spectroscopic Techniques for Quantification of Water in Natural Deep Eutectic Solvents

Suha Elderderi / Pierre-Yves Sacré / Laura Wils / Igor Chourpa / Abdalla A. Elbashir / Philippe Hubert / Hugh J. Byrne / Leslie Boudesocque-Delaye / Eric Ziemons / Franck Bonnier

Molecules, Vol 27, Iss 4819, p

2022 Volume 4819

Abstract: Vibrational spectroscopic techniques, i.e., attenuated total reflectance infrared (ATR-IR), near infrared spectroscopy (NIRS) and Raman spectroscopy (RS), coupled with Partial Least Squares Regression (PLSR), were evaluated as cost-effective label-free ... ...

Abstract	Vibrational spectroscopic techniques, i.e., attenuated total reflectance infrared (ATR-IR), near infrared spectroscopy (NIRS) and Raman spectroscopy (RS), coupled with Partial Least Squares Regression (PLSR), were evaluated as cost-effective label-free and reagent-free tools to monitor water content in Levulinic Acid/L-Proline (LALP) (2:1, mol/mol) Natural Deep Eutectic Solvent (NADES). ATR-IR delivered the best outcome of Root Mean Squared Error (RMSE) of Cross-Validation (CV) = 0.27% added water concentration, RMSE of Prediction (P) = 0.27% added water concentration and mean % relative error = 2.59%. Two NIRS instruments (benchtop and handheld) were also compared during the study, respectively yielding RMSECV = 0.35% added water concentration, RMSEP = 0.56% added water concentration and mean % relative error = 5.13% added water concentration, and RMECV = 0.36% added water concentration, RMSEP = 0.68% added water concentration and mean % relative error = 6.23%. RS analysis performed in quartz cuvettes enabled accurate water quantification with RMECV = 0.43% added water concentration, RMSEP = 0.67% added water concentration and mean % relative error = 6.75%. While the vibrational spectroscopic techniques studied have shown high performance in relation to reliable determination of water concentration, their accuracy is most likely related to their sensitivity to detect the LALP compounds in the NADES. For instance, whereas ATR-IR spectra display strong features from water, Levulinic Acid and L-Proline that contribute to the PLSR predictive models constructed, NIRS and RS spectra are respectively dominated by either water or LALP compounds, representing partial molecular information and moderate accuracy compared to ATR-IR. However, while ATR-IR instruments are common in chemistry and physics laboratories, making the technique readily transferable to water quantification in NADES, Raman spectroscopy offers promising potential for future development for in situ, sample withdrawal-free analysis for high throughput ...
Keywords	label-free water quantification ; natural deep eutectic solvent ; partial least squares regression ; attenuated total reflection infrared ; Raman spectroscopy ; near infrared spectroscopy ; Organic chemistry ; QD241-441
Language	English
Publishing date	2022-07-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Identification of non-validated endocrine disrupting chemical characterization methods by screening of the literature using artificial intelligence and by database exploration

Elias Zgheib / Min Ji Kim / Florence Jornod / Kévin Bernal / Céline Tomkiewicz / Sylvie Bortoli / Xavier Coumoul / Robert Barouki / Kelly De Jesus / Elise Grignard / Philippe Hubert / Efrosini S. Katsanou / Francois Busquet / Karine Audouze

Environment International, Vol 154, Iss , Pp 106574- (2021)

2021

Abstract: Background: Exposure to endocrine disrupting chemicals (EDCs) represents a critical public health threat. Several adverse health outcomes (e.g., cancers, metabolic and neurocognitive/neurodevelopmental disorders, infertility, immune diseases and ... ...

Abstract	Background: Exposure to endocrine disrupting chemicals (EDCs) represents a critical public health threat. Several adverse health outcomes (e.g., cancers, metabolic and neurocognitive/neurodevelopmental disorders, infertility, immune diseases and allergies) are associated with exposure to EDCs. However, the regulatory tests that are currently employed in the EU to identify EDCs do not assess all of the endocrine pathways. Objective: Our objective was to explore the literature, guidelines and databases to identify relevant and reliable test methods which could be used for prioritization and regulatory pre-validation of EDCs in missing and urgent key areas. Methods: Abstracts of articles referenced in PubMed were automatically screened using an updated version of the AOP-helpFinder text mining approach. Other available sources were manually explored. Exclusion criteria (computational methods, specific tests for estrogen receptors, tests under validation or already validated, methods accepted by regulatory bodies) were applied according to the priorities of the French Public-privatE Platform for the Pre-validation of Endocrine disRuptors (PEPPER) characterisation methods. Results: 226 unique non-validated methods were identified. These experimental methods (in vitro and in vivo) were developed for 30 species using diverse techniques (e.g., reporter gene assays and radioimmunoassays). We retrieved bioassays mainly for the reproductive system, growth/developmental systems, lipogenesis/adipogenicity, thyroid, steroidogenesis, liver metabolism-mediated toxicity, and more specifically for the androgen-, thyroid hormone-, glucocorticoid- and aryl hydrocarbon receptors. Conclusion: We identified methods to characterize EDCs which could be relevant for regulatory pre-validation and, ultimately for the efficient prevention of EDC-related severe health outcomes. This integrative approach highlights a successful and complementary strategy which combines computational and manual curation approaches.
Keywords	Bioassays ; Assay validation ; Endocrine disruptors ; Guidelines ; OECD ; AOP-helpFinder ; Environmental sciences ; GE1-350
Language	English
Publishing date	2021-09-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Vibrational spectroscopy in analysis of pharmaceuticals: Critical review of innovative portable and handheld NIR and Raman spectrophotometers

Deidda, Riccardo / Pierre-Yves Sacre / Matthieu Clavaud / Laureen Coïc / Hermane Avohou / Philippe Hubert / Eric Ziemons

Trends in analytical chemistry. 2019 May, v. 114

2019

Abstract: The fast pace of changes occurring in the pharmaceutical world emphasizes the need for powerful technologies that allow checking the quality of pharmaceutical products. Infrared and Raman spectroscopies have shown great potentialities for drug analysis ... ...

Abstract	The fast pace of changes occurring in the pharmaceutical world emphasizes the need for powerful technologies that allow checking the quality of pharmaceutical products. Infrared and Raman spectroscopies have shown great potentialities for drug analysis in the last decades and consequently caught the attention of the scientific world as well as of industrial developers, leading to major technological advancements. These fast, eco-friendly, and non-destructive techniques help gather essential information about the samples under examination with consistent advantages. This review focuses on the application of portable/handheld NIR and Raman spectrophotometers in the analysis of pharmaceutical products for both in-process and quality control tests. Moreover, analytical methods developed by several authors are described in order to illustrate the applications explored until now.
Keywords	Raman spectroscopy ; drugs ; nondestructive methods ; quality control ; spectrophotometers
Language	English
Dates of publication	2019-05
Size	p. 251-259.
Publishing place	Elsevier B.V.
Document type	Article
ZDB-ID	2014041-1
ISSN	0165-9936
ISSN	0165-9936
DOI	10.1016/j.trac.2019.02.035
Database	NAL-Catalogue (AGRICOLA)

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