Objective To establish early detection and diagnosis for bladder cancer.Methods In the current study,a metabolomics strategy was used to profile bladder cancer urine metabolites in mice and to further characterize the...Objective To establish early detection and diagnosis for bladder cancer.Methods In the current study,a metabolomics strategy was used to profile bladder cancer urine metabolites in mice and to further characterize the disease status at different stages.In addition,some chemometrics algorithms were adopted to analyze the metabolites fingerprints,including baseline removal and retention time shift,to overcome variations in the experimental process.After processing,metabolites were qualitatively and quantitatively analyzed in each sample at different stages.Finally,a random forest algorithm was used to discriminate the differences among different groups.Results Four potential biomarkers,including glyceric acid,(R*,R*)-2,3-Dihydroxybutanoic acid,N-(1-oxohexyl)-glycine and D-Turanose,were discovered by exploring the characteristics of different groups.Conclusion These results suggest that combining chemometrics with the metabolites profile is an effective approach to aid in clinical diagnosis.展开更多
Objective To facilitate the quality evaluation suitable for the unique characteristics of Chinese materia medica(CMM)by developing and implementing a novel approach known as the matching frequency statistical moment(M...Objective To facilitate the quality evaluation suitable for the unique characteristics of Chinese materia medica(CMM)by developing and implementing a novel approach known as the matching frequency statistical moment(MFSM)method.Methods This study established the MFSM method.To demonstrate its effectiveness,we applied this novel approach to analyze Danxi Granules(丹膝颗粒,DXG)and its constituent herbal materials.To begin with,the ultra-performance liquid chromatography(UPLC)was applied to obtain the chromatographic fingerprints of DXG and its constituent herbal materi-als.Next,the MFSM was leveraged to compress and integrate them into a new fingerprint with fewer analytical units.Then,we characterized the properties and variability of both the original and integrated fingerprints by calculating total quantum statistical moment(TQSM)parameters,information entropy and information amount,along with their relative standard deviation(RSD).Finally,we compared the TQSM parameters,information entropy and infor-mation amount,and their RSD between the traditional and novel fingerprints to validate the new analytical method.Results The chromatographic peaks of DXG and its 12 raw herbal materials were divided and integrated into peak families by the MFSM method.Before integration,the ranges of the peak number,three TQSM parameters,information entropy and information amount for each peak or peak family of UPLC fingerprints of DXG and its 12 raw herbal materials were 95.07−209.73,9390−183064μv·s,5.928−21.33 min,22.62−106.69 min^(2),4.230−6.539,and 50530−974186μv·s,respectively.After integration,the ranges of these parameters were 10.00−88.00,9390−183064μv·s,5.951−22.02 min,22.27−104.73 min^(2),2.223−5.277,and 38159−807200μv·s,respectively.Correspondingly,the RSD of all the aforementioned pa-rameters before integration were 2.12%−9.15%,6.04%−49.78%,1.15%−23.10%,3.97%−25.79%,1.49%−19.86%,and 6.64%−51.20%,respectively.However,after integration,they changed to 0.00%,6.04%−49.87%,1.73%−23.02%,3.84%−26.85%,1.17%−16.54%,and 6.40%−48.59%,respectively.The results demonstrated that in the newly integrated fingerprint,the analytical units of constituent herbal materials,information entropy and information amount were significantly reduced(P<0.05),while the TQSM parameters remained unchanged(P>0.05).Additionally,the RSD of the TQSM parameters,information entropy,and information amount didn’t show significant difference before and after integration(P>0.05),but the RSD of the number and area of the integrated analytical units significantly decreased(P<0.05).Conclusion The MFSM method could reduce the analytical units of constituent herbal mate-rials while maintain the properties and variability from their original fingerprint.Thus,it could serve as a feasible and reliable tool to reduce difficulties in analyzing multi-compo-nents within CMMs and facilitating the evaluation of their quality.展开更多
基金funding support from the Natural Science Foundation of China (No. 81673585 and No. 81603400)Hunan Provincial Key Laboratory of Diagnostics in Chinese Medicine Open Fund (No. 2015ZYZD13 and No. 2015ZYZD10)+2 种基金Key research and development project of Hunan Province Science and Technology (No. 2016SK2048)Innovative Project for Post-graduate of Hunan University of Chinese Medicine (No. 2017CX05)the National Standard Project of Chinese Medicine (No. ZYBZH-Y-HUN-21)
文摘Objective To establish early detection and diagnosis for bladder cancer.Methods In the current study,a metabolomics strategy was used to profile bladder cancer urine metabolites in mice and to further characterize the disease status at different stages.In addition,some chemometrics algorithms were adopted to analyze the metabolites fingerprints,including baseline removal and retention time shift,to overcome variations in the experimental process.After processing,metabolites were qualitatively and quantitatively analyzed in each sample at different stages.Finally,a random forest algorithm was used to discriminate the differences among different groups.Results Four potential biomarkers,including glyceric acid,(R*,R*)-2,3-Dihydroxybutanoic acid,N-(1-oxohexyl)-glycine and D-Turanose,were discovered by exploring the characteristics of different groups.Conclusion These results suggest that combining chemometrics with the metabolites profile is an effective approach to aid in clinical diagnosis.
基金Natural Science Foundation of Hunan province(2022JJ30453 and 2024JJ6362)the Key Research and Development Program of Hunan Province(2022SK2014).
文摘Objective To facilitate the quality evaluation suitable for the unique characteristics of Chinese materia medica(CMM)by developing and implementing a novel approach known as the matching frequency statistical moment(MFSM)method.Methods This study established the MFSM method.To demonstrate its effectiveness,we applied this novel approach to analyze Danxi Granules(丹膝颗粒,DXG)and its constituent herbal materials.To begin with,the ultra-performance liquid chromatography(UPLC)was applied to obtain the chromatographic fingerprints of DXG and its constituent herbal materi-als.Next,the MFSM was leveraged to compress and integrate them into a new fingerprint with fewer analytical units.Then,we characterized the properties and variability of both the original and integrated fingerprints by calculating total quantum statistical moment(TQSM)parameters,information entropy and information amount,along with their relative standard deviation(RSD).Finally,we compared the TQSM parameters,information entropy and infor-mation amount,and their RSD between the traditional and novel fingerprints to validate the new analytical method.Results The chromatographic peaks of DXG and its 12 raw herbal materials were divided and integrated into peak families by the MFSM method.Before integration,the ranges of the peak number,three TQSM parameters,information entropy and information amount for each peak or peak family of UPLC fingerprints of DXG and its 12 raw herbal materials were 95.07−209.73,9390−183064μv·s,5.928−21.33 min,22.62−106.69 min^(2),4.230−6.539,and 50530−974186μv·s,respectively.After integration,the ranges of these parameters were 10.00−88.00,9390−183064μv·s,5.951−22.02 min,22.27−104.73 min^(2),2.223−5.277,and 38159−807200μv·s,respectively.Correspondingly,the RSD of all the aforementioned pa-rameters before integration were 2.12%−9.15%,6.04%−49.78%,1.15%−23.10%,3.97%−25.79%,1.49%−19.86%,and 6.64%−51.20%,respectively.However,after integration,they changed to 0.00%,6.04%−49.87%,1.73%−23.02%,3.84%−26.85%,1.17%−16.54%,and 6.40%−48.59%,respectively.The results demonstrated that in the newly integrated fingerprint,the analytical units of constituent herbal materials,information entropy and information amount were significantly reduced(P<0.05),while the TQSM parameters remained unchanged(P>0.05).Additionally,the RSD of the TQSM parameters,information entropy,and information amount didn’t show significant difference before and after integration(P>0.05),but the RSD of the number and area of the integrated analytical units significantly decreased(P<0.05).Conclusion The MFSM method could reduce the analytical units of constituent herbal mate-rials while maintain the properties and variability from their original fingerprint.Thus,it could serve as a feasible and reliable tool to reduce difficulties in analyzing multi-compo-nents within CMMs and facilitating the evaluation of their quality.
