scholarly journals Untargeted Metabolomic Profile for the Detection of Prostate Carcinoma—Preliminary Results from PARAFAC2 and PLS–DA Models

Molecules ◽  
2019 ◽  
Vol 24 (17) ◽  
pp. 3063 ◽  
Author(s):  
Amante ◽  
Salomone ◽  
Alladio ◽  
Vincenti ◽  
Porpiglia ◽  
...  
Keyword(s):  
Specific Antigen ◽  
Three Dimensional ◽  
Classification Model ◽  
Variables Selection ◽  
Electron Impact Mass ◽  
Full Scan ◽  
Acidic Conditions ◽  
New Biomarkers ◽  
Targeted Approach ◽  
Impact Mass

Prostate-specific antigen (PSA) is the main biomarker for the screening of prostate cancer (PCa), which has a high sensibility (higher than 80%) that is negatively offset by its poor specificity (only 30%, with the European cut-off of 4 ng/mL). This generates a large number of useless biopsies, involving both risks for the patients and costs for the national healthcare systems. Consequently, efforts were recently made to discover new biomarkers useful for PCa screening, including our proposal of interpreting a multi-parametric urinary steroidal profile with multivariate statistics. This approach has been expanded to investigate new alleged biomarkers by the application of untargeted urinary metabolomics. Urine samples from 91 patients (43 affected by PCa; 48 by benign hyperplasia) were deconjugated, extracted in both basic and acidic conditions, derivatized with different reagents, and analyzed with different gas chromatographic columns. Three-dimensional data were obtained from full-scan electron impact mass spectra. The PARADISe software, coupled with NIST libraries, was employed for the computation of PARAFAC2 models, the extraction of the significative components (alleged biomarkers), and the generation of a semiquantitative dataset. After variables selection, a partial least squares–discriminant analysis classification model was built, yielding promising performances. The selected biomarkers need further validation, possibly involving, yet again, a targeted approach.

Gas Chromatographic/Mass Spectrometric Determination of Erythromycin in Beef and Pork

1987 ◽  
Vol 70 (4) ◽  
pp. 708-713
Author(s):  
Keigo Takatsuki ◽  
Shigeru Suzuki ◽  
Nobutoshi Sato ◽  
Isamu Ushizawa ◽  
Takuro Shoji
Keyword(s):  
Room Temperature ◽  
Phosphate Buffer Solution ◽  
Mass Spectrometric ◽  
Buffer Solution ◽  
Residual Level ◽  
Electron Impact Mass ◽  
Full Scan ◽  
Impact Mass ◽  
Chromatographic Mass

Abstract A gas chromatographic/mass spectrometric (GC/MS) method is described for the determination of residual erythromycin in beef and pork. This method allows detection and quantitation of residual erythromycin in beef and pork by using single-ion monitoring; confirmation by a full scan electron impact mass spectrum is possible if residual level in a sample is ≥ 1 ppm. Erythromycin is extracted with methanol from a sample and cleaned up by n-hexane washing followed by partition between chloroform and phosphate buffer solution. The cleaned up extract is chromatographed on a silica gel column, acid hydrolyzed, and acetylated in acetic anhydride-pyridine mixture (1 + 2) at room temperature. The reaction mixture is injected into the GC/MS apparatus, and detection and quantitation are conducted using single-ion monitoring at m/z 200. The recoveries (CV, %) at 1 and 0.1 ppm fortification levels are 86% (2.7%) and 72% (7.7%), and the detection limit is 0.01 ppm.

scholarly journals Substituent Effects on EI-MS Fragmentation Patterns of 5-Allyloxy-1-aryl-tetrazoles and 4-Allyl-1-aryl-tetrazole-5-ones; Correlation with UV-Induced Fragmentation Channels

Molecules ◽  
2021 ◽  
Vol 26 (11) ◽  
pp. 3282
Author(s):  
Alina Secrieru ◽  
Rabah Oumeddour ◽  
Maria L. S. Cristiano
Keyword(s):  
Theoretical Calculations ◽  
Substituent Effects ◽  
Radical Cations ◽  
Electronic Effects ◽  
Diverse Range ◽  
The Matrix ◽  
Electron Impact Mass ◽  
Fragmentation Patterns ◽  
Tetrazole Derivatives ◽  
Impact Mass

1,4- and 1,5-disubstituted tetrazoles possess enriched structures and versatile chemistry, representing a challenge for chemists. In the present work, we unravel the fragmentation patterns of a chemically diverse range of 5-allyloxy-1-aryl-tetrazoles and 4-allyl-1-aryl-tetrazolole-5-ones when subjected to electron impact mass spectrometry (EI-MS) and investigate the correlation with the UV-induced fragmentation channels of the matrix-isolated tetrazole derivatives. Our results indicate that the fragmentation pathways of the selected tetrazoles in EI-MS are highly influenced by the electronic effects induced by substitution. Multiple pathways can be envisaged to explain the mechanisms of fragmentation, frequently awarding common final species, namely arylisocyanate, arylazide, arylnitrene, isocyanic acid and hydrogen azide radical cations, as well as allyl/aryl cations. The identified fragments are consistent with those found in previous investigations concerning the photochemical stability of the same class of molecules. This parallelism showcases a similarity in the behaviour of tetrazoles under EI-MS and UV-irradiation in the inert environment of cryogenic matrices of noble gases, providing efficient tools for reactivity predictions, whether for analytical ends or more in-depth studies. Theoretical calculations provide complementary information to articulate predictions of resulting products.

Mammalian exocrine secretions XIX. Chemical characterization of the interdigital secretion of the Black Wildebeest, Connochaetes gnou

2020 ◽  
Vol 75 (9-10) ◽  
pp. 339-351
Author(s):  
Barend V. Burger ◽  
Desmond Slade ◽  
Marlize Z. Bekker ◽  
Aron H. Goitom
Keyword(s):  
Chemical Characterization ◽  
Male And Female ◽  
Black Wildebeest ◽  
Connochaetes Gnou ◽  
Electron Impact Mass ◽  
Males And Females ◽  
Strong Attachment ◽  
Impact Mass ◽  
Acid Esters

AbstractUsing gas chromatography (GC) in conjunction with electron impact mass spectrometry and retention-time comparison, 94 compounds, ranging from 2-methyl-2-propenal to octadecanoic acid, were identified in the interdigital secretions of male and female black wildebeests, Connochaetes gnou (also known as the white-tailed gnu). The constituents of these secretions belong to many different compound classes, including hydrocarbons, alcohols, aromatics and aliphatic carbonyl compounds including carboxylic acids as well as carboxylic acid esters. Relatively small quantitative differences were found between the male and female interdigital secretions. It was concluded that these compounds probably do not play a significant role in territorial marking or in chemical communication between males and females of the species, but they could be involved in preserving the remarkably strong attachment between members of social subgroups in black wildebeest populations.

scholarly journals Automatic Detection Technology of Sonar Image Target Based on the Three-Dimensional Imaging

2017 ◽  
Vol 2017 ◽  
pp. 1-8 ◽  
Author(s):  
Wanzeng Kong ◽  
Jinshuai Yu ◽  
Ying Cheng ◽  
Weihua Cong ◽  
Huanhuan Xue
Keyword(s):  
Data Storage ◽  
3D Imaging ◽  
Signal To Noise Ratio ◽  
Three Dimensional ◽  
Automatic Detection ◽  
Classification Model ◽  
Image Detection ◽  
Practical Applications ◽  
Sonar Image ◽  
Detection Technology

With 3D imaging of the multisonar beam and serious interference of image noise, detecting objects based only on manual operation is inefficient and also not conducive to data storage and maintenance. In this paper, a set of sonar image automatic detection technologies based on 3D imaging is developed to satisfy the actual requirements in sonar image detection. Firstly, preprocessing was conducted to alleviate the noise and then the approximate position of object was obtained by calculating the signal-to-noise ratio of each target. Secondly, the separation of water bodies and strata is realized by maximum variance between clusters (OTSU) since there exist obvious differences between these two areas. Thus image segmentation can be easily implemented on both. Finally, the feature extraction is carried out, and the multidimensional Bayesian classification model is established to do classification. Experimental results show that the sonar-image-detection technology can effectively detect the target and meet the requirements of practical applications.

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