Article(id=1193523096138252683, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193523095437799732, articleNumber=null, orderNo=null, doi=10.16438/j.0513-4870.2024-0996, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=research-article, receivedDate=1729008000000, receivedDateStr=2024-10-16, revisedDate=1735574400000, revisedDateStr=2024-12-31, acceptedDate=null, acceptedDateStr=null, onlineDate=1762487680705, onlineDateStr=2025-11-07, pubDate=1739289600000, pubDateStr=2025-02-12, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1762487680705, onlineIssueDateStr=2025-11-07, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1762487680705, creator=13701087609, updateTime=1762487680705, updator=13701087609, issue=Issue{id=1193523095437799732, tenantId=1146029695717560320, journalId=1189982191388893191, year='2025', volume='60', issue='2', pageStart='245', pageEnd='532', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=null, createTime=1762487680538, creator=13701087609, updateTime=1764224912893, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1200809576107987438, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193523095437799732, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1200809576107987439, tenantId=1146029695717560320, journalId=1189982191388893191, issueId=1193523095437799732, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=506, endPage=513, ext={EN=ArticleExt(id=1193523096360550796, articleId=1193523096138252683, tenantId=1146029695717560320, journalId=1189982191388893191, language=EN, title=Research on compaction behavior of traditional Chinese medicine compound extract powders based on unsupervised learning, columnId=1190335348761793317, journalTitle=Acta Pharmaceutica Sinica, columnName=Original Articles, runingTitle=null, highlight=null, articleAbstract=

Direct compression is an ideal method for tablet preparation, but it requires the powder's high functional properties. The functional properties of the powder during compression directly affect the quality of the tablet. 15 parameters such as Py, FES-8KN, FES-12KN, FES-16KN, CR-8KN, CR-12KN, and CR-16KN were used as the characteristic variables in this paper. Unsupervised learning methods like principal component analysis, cluster analysis, and factor analysis were applied to analyze and classify the compression behavior data of 36 traditional Chinese medicine powders. The results showed that both different dimensionality reduction classification methods could effectively differentiate the compression behavior characteristics of 36 traditional Chinese medicine compound powders. The hierarchical cluster analysis results showed a better agreement with the actual compression phenomena of the powders, where group 1 was high elasticity and low compressibility, group 2 was easily compressed and hard to break, group 3 was excellent compressibility and compactibility. This study is expected to provide references and ideas for predicting the behavior of traditional Chinese medicine powders and the screening of tablet formulations.

, correspAuthors=Lan SHEN, Li-jie ZHAO, authorNote=null, correspAuthorsNote=null, copyrightStatement=Copyright ©2025 Acta Pharmaceutica Sinica. All rights reserved., copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Ying FANG, Yan-long HONG, Xiao LIN, Lan SHEN, Li-jie ZHAO), CN=ArticleExt(id=1193523171065299639, articleId=1193523096138252683, tenantId=1146029695717560320, journalId=1189982191388893191, language=CN, title=基于无监督学习研究中药复方提取物粉体的压缩成型特性, columnId=1190335348896011050, journalTitle=药学学报, columnName=研究论文, runingTitle=null, highlight=null, articleAbstract=

直接压片是一种理想的片剂制备方法, 但其对粉体的功能性要求较高。压缩过程中, 粉体的功能属性将直接影响片剂的品质。本研究以Py、FES-8KN、FES-12KN、FES-16KN、CR-8KN、CR-12KN、CR-16KN等15个参数为特征变量, 采用无监督学习的主成分分析、聚类分析以及因子分析方法对36个中药复方粉体的压缩数据进行综合多变量数据分析, 并应用主成分-层次聚类和因子分析-K-Means聚类两种方法对其压缩行为特征进行分类。结果表明, 通过两种不同的降维分类方法均可以有效区分36个中药复方粉体的压缩行为特性。层次聚类分析的结果与粉末的实际压缩现象的一致性更优, 其中第1类粉体弹性高, 压缩性差; 第2类粉体压缩性好, 不易破碎; 第3类粉体压缩成型性好。该研究有望为中药粉体在压缩行为预测以及片剂处方筛选提供参考和思路。

, correspAuthors=沈岚, 赵立杰, authorNote=null, correspAuthorsNote=
*沈岚, Tel: 86-21-51323030, E-mail:
赵立杰, Tel: 86-21-51322766, E-mail:
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Engineering Research Center of Modern Preparation Technology of Traditional Chinese Medicine of Ministry of Education, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China), AuthorCompanyExt(id=1194708941637657497, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, companyId=1194708941620880279, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=2.上海中医药大学中药现代制剂技术教育部工程研究中心, 上海 201203)]), AuthorCompany(id=1194708941704766362, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, xref=null, ext=[AuthorCompanyExt(id=1194708941708960667, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, companyId=1194708941704766362, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=3. Shanghai Innovation Center of Traditional Chinese Medicine Health Service, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China), AuthorCompanyExt(id=1194708941717349276, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, companyId=1194708941704766362, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=3.上海中医药大学中医健康服务协同创新中心, 上海 201203)]), AuthorCompany(id=1194708941776069534, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, xref=null, ext=[AuthorCompanyExt(id=1194708941784458143, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, companyId=1194708941776069534, language=EN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=4. School of Pharmacy, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China), AuthorCompanyExt(id=1194708941788652448, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, companyId=1194708941776069534, language=CN, country=null, province=null, city=null, postcode=null, companyName=null, departmentName=null, remark=4.上海中医药大学中药学院, 上海 201203)])], figs=[ArticleFig(id=1194708945328645068, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=TC2LlH2Km+N8O+mTAg9ryQ==, figureFileBig=ZFZqzdmzfcmKM/Z94V3a5A==, tableContent=null), ArticleFig(id=1194708945395753933, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Figure 1, caption= PCA and hierarchical cluster analysis (HCA) result plots. A: PC1-PC2 load plots; B: PC1-PC3 load plots; C: PC2-PC3 load plots; D: PC1-PC2 score plots; E: PC1-PC3 score plots; F: PC2-PC3 score plots; G: HCA classification result plots , figureFileSmall=TC2LlH2Km+N8O+mTAg9ryQ==, figureFileBig=ZFZqzdmzfcmKM/Z94V3a5A==, tableContent=null), ArticleFig(id=1194708945475445710, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
CodeCompound nameComposition
A0Banlandaqing formulationIsatidis radix, Isatidis folium
B0Kangyantuire formulationTaraxaci herba, Scutellariae radix
C0Chaihuang formulationBupleuri radix, Scutellariae radix
D0Gegenqinlian formulationPuerariae lobatae radix, Scutellariae radix, Coptidis rhizoma, Glycyrrhizae radix et rhizoma praeparata cum melle
E0Fufangchuanxiong formulationChuanxiong rhizoma, Angelicae sinensis radix
F0Xinkeshu formulationSalviae miltiorrhizae radix et rhizoma, Puerariae lobatae radix, Notoginseng radix et rhizoma, Crataegi fructus, Aucklandiae radix
G0Maiguanfukang formulationSalviae miltiorrhizae radix et rhizoma, Spatholobi caulis, Curcumae radix, Olibanum, Myrrha
H0Shuxiong formulationNotoginseng radix et rhizoma, Carthami flos, Chuanxiong rhizoma
I0Jiangzhiling formulationPolygoni multiflori radix praeparata, Lycii fructus, Polygonati rhizoma, Crataegi fructus, Cassiae semen
J0Wuziyanzong formulationLycii fructus, Cuscutae semen, Rubi fructus, Schisandrae chinensis fructus, Plantaginis semen
AXuanmaiganju formulationScrophulariae radix, Ophiopogonis radix, Glycyrrhizae radix et rhizoma, Platycodonis radix
BBiantong formulationAtractylodis macrocephalae rhizoma, Cistanches herba, Angelicae sinensis radix, Mori fructus, Aurantii fructus immaturus, Aloe
CChuanlongguci formulationDioscoreae nipponicae rhizoma, Epimedii folium, Cibotii rhizoma, Cyathulae radix, Rehmanniae radix praeparata, Lycii fructus
DBaipuhuang formulationPulsatillae radix, Taraxaci herba, Scutellariae radix, Phellodendri chinensis cortex
EHuganning formulationSedi herba, Polygoni cuspidati rhizoma et radix, Salviae miltiorrhizae radix et rhizoma, Ganoderma
FQizhijiangtang formulationAstragali radix, Rehmanniae radix, Polygonati rhizoma, Hirudo
GGuxian formulationRehmanniae radix praeparat, Lycii fructus, Ligustri lucidi fructus, Sojae semen nigrum, Cuscutae semen, Drynariae rhizoma, Curculiginis rhizoma, Achyranthis bidentatae radix, Stephaniae tetrandrae radix
HHedan formulationNelumbinis folium, Salviae miltiorrhizae radix et rhizoma, Crataegi fructus, Sennae folium, Psoraleae fructus
IShenqiwuweizi formulationSchisandrae chinensis fructus, Codonopsis radix, Astragali radix, Ziziphi spinosae semen
JJianweixiaoshi formulationPseudostellariae radix, Citri reticulatae pricarpium, Dioscoreae rhizoma, Hordei fructus germinatus, Crataegi fructus
KShuanghuanglian formulationLonicerae japonicae flos, Scutellariae radix, Forsythiae fructus
LLibiling formulationSophorae flavescentis radix, Paeoniae radix alba, Aucklandiae radix
MGubenkechuan formulationCodonopsis radix, Atractylodis macrocephalae rhizoma, Poria, Ophiopogonis radix, Psoraleae fructus, Glycyrrhizae radix et rhizoma praeparata cum melle, Schisandrae chinensis fructus
NNingshenbuxin formulationSalviae miltiorrhizae radix et rhizoma, Rehmanniae radix, Ligustri lucidi fructus, Rehmanniae radix praeparat, Ecliptae herba, Margaritifera concha, Acori tatarinowii rhizoma, Polygoni multiflori caulis, Albiziae cortex, Schisandrae chinensis fructus
OBaoxin formulationNotoginseng radix et rhizoma, Salviae miltiorrhizae radix et rhizoma, Chuanxiong rhizoma, Crataegi fructus, Polygoni multiflori radix praeparata, Polygoni multiflori radix
PZhilining formulationAndrographis herba, Sophorae flavescentis radix, Aucklandiae radix
QQianxi formulationAndrographis herba, Senecionis scandentis hebra
RSanniu formulationEphedrae herba, Armeniacae semen amarum, Glycyrrhizae radix et rhizoma, Zingiberis rhizoma recens
SShiduqing formulationRehmanniae radix, Angelicae sinensis radix, Salviae miltiorrhizae radix et rhizoma, Cicadae periostracum, Sophorae flavescentis radix, Dictamni cortex, Glycyrrhizae radix et rhizoma, Scutellariae radix, Smilacis glabrae rhizoma
TTongqiaobiyan formulationXanthii fructus, Saposhnikoviae radix, Astragali radix, Angelicae dahuricae radix, Magnoliae flos, Atractylodis macrocephalae rhizoma, Menthae haplocalycis herba
UXiaoyao formulationBupleuri radix, Angelicae sinensis radix, Paeoniae radix alba, Atractylodis macrocephalae rhizoma, Poria, Glycyrrhizae radix et rhizoma praeparata cum melle, Menthae haplocalycis herba, Zingiberis rhizoma recens
VZhengxintai formulationAstragali radix, Puerariae lobatae radix, Salviae miltiorrhizae radix et rhizoma, Visci herba, Crataegi fructus, Chuanxiong rhizoma
WLaoniankechuan formulationAstragali radix, Atractylodis macrocephalae rhizoma, Saposhnikoviae radix, Glycyrrhizae radix et rhizoma, Polygonati rhizoma, Epimedii folium, Psoraleae fructus
XXuezhiling formulationAlismatis rhizoma, Cassiae semen, Crataegi fructus, Polygoni multiflori radix praeparata
YYuanhuzhitong formulationCorydalis rhizoma, Angelicae dahuricae radix
ZZibushengfa formulationAngelicae sinensis radix, Rehmanniae radix, Chuanxiong rhizoma, Mori fructus, Astragali radix, Sesami semen nigrum, Mori folium, Polygoni multiflori radix praeparata, Cuscutae semen, Lycii fructus, Platycladi cacumen, Rehmanniae radix praeparata, Ligustri lucidi fructus, Ecliptae herba
), ArticleFig(id=1194708945542554575, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Table 1, caption=

The composition of 36 traditional Chinese medicine compound formulations

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CodeCompound nameComposition
A0Banlandaqing formulationIsatidis radix, Isatidis folium
B0Kangyantuire formulationTaraxaci herba, Scutellariae radix
C0Chaihuang formulationBupleuri radix, Scutellariae radix
D0Gegenqinlian formulationPuerariae lobatae radix, Scutellariae radix, Coptidis rhizoma, Glycyrrhizae radix et rhizoma praeparata cum melle
E0Fufangchuanxiong formulationChuanxiong rhizoma, Angelicae sinensis radix
F0Xinkeshu formulationSalviae miltiorrhizae radix et rhizoma, Puerariae lobatae radix, Notoginseng radix et rhizoma, Crataegi fructus, Aucklandiae radix
G0Maiguanfukang formulationSalviae miltiorrhizae radix et rhizoma, Spatholobi caulis, Curcumae radix, Olibanum, Myrrha
H0Shuxiong formulationNotoginseng radix et rhizoma, Carthami flos, Chuanxiong rhizoma
I0Jiangzhiling formulationPolygoni multiflori radix praeparata, Lycii fructus, Polygonati rhizoma, Crataegi fructus, Cassiae semen
J0Wuziyanzong formulationLycii fructus, Cuscutae semen, Rubi fructus, Schisandrae chinensis fructus, Plantaginis semen
AXuanmaiganju formulationScrophulariae radix, Ophiopogonis radix, Glycyrrhizae radix et rhizoma, Platycodonis radix
BBiantong formulationAtractylodis macrocephalae rhizoma, Cistanches herba, Angelicae sinensis radix, Mori fructus, Aurantii fructus immaturus, Aloe
CChuanlongguci formulationDioscoreae nipponicae rhizoma, Epimedii folium, Cibotii rhizoma, Cyathulae radix, Rehmanniae radix praeparata, Lycii fructus
DBaipuhuang formulationPulsatillae radix, Taraxaci herba, Scutellariae radix, Phellodendri chinensis cortex
EHuganning formulationSedi herba, Polygoni cuspidati rhizoma et radix, Salviae miltiorrhizae radix et rhizoma, Ganoderma
FQizhijiangtang formulationAstragali radix, Rehmanniae radix, Polygonati rhizoma, Hirudo
GGuxian formulationRehmanniae radix praeparat, Lycii fructus, Ligustri lucidi fructus, Sojae semen nigrum, Cuscutae semen, Drynariae rhizoma, Curculiginis rhizoma, Achyranthis bidentatae radix, Stephaniae tetrandrae radix
HHedan formulationNelumbinis folium, Salviae miltiorrhizae radix et rhizoma, Crataegi fructus, Sennae folium, Psoraleae fructus
IShenqiwuweizi formulationSchisandrae chinensis fructus, Codonopsis radix, Astragali radix, Ziziphi spinosae semen
JJianweixiaoshi formulationPseudostellariae radix, Citri reticulatae pricarpium, Dioscoreae rhizoma, Hordei fructus germinatus, Crataegi fructus
KShuanghuanglian formulationLonicerae japonicae flos, Scutellariae radix, Forsythiae fructus
LLibiling formulationSophorae flavescentis radix, Paeoniae radix alba, Aucklandiae radix
MGubenkechuan formulationCodonopsis radix, Atractylodis macrocephalae rhizoma, Poria, Ophiopogonis radix, Psoraleae fructus, Glycyrrhizae radix et rhizoma praeparata cum melle, Schisandrae chinensis fructus
NNingshenbuxin formulationSalviae miltiorrhizae radix et rhizoma, Rehmanniae radix, Ligustri lucidi fructus, Rehmanniae radix praeparat, Ecliptae herba, Margaritifera concha, Acori tatarinowii rhizoma, Polygoni multiflori caulis, Albiziae cortex, Schisandrae chinensis fructus
OBaoxin formulationNotoginseng radix et rhizoma, Salviae miltiorrhizae radix et rhizoma, Chuanxiong rhizoma, Crataegi fructus, Polygoni multiflori radix praeparata, Polygoni multiflori radix
PZhilining formulationAndrographis herba, Sophorae flavescentis radix, Aucklandiae radix
QQianxi formulationAndrographis herba, Senecionis scandentis hebra
RSanniu formulationEphedrae herba, Armeniacae semen amarum, Glycyrrhizae radix et rhizoma, Zingiberis rhizoma recens
SShiduqing formulationRehmanniae radix, Angelicae sinensis radix, Salviae miltiorrhizae radix et rhizoma, Cicadae periostracum, Sophorae flavescentis radix, Dictamni cortex, Glycyrrhizae radix et rhizoma, Scutellariae radix, Smilacis glabrae rhizoma
TTongqiaobiyan formulationXanthii fructus, Saposhnikoviae radix, Astragali radix, Angelicae dahuricae radix, Magnoliae flos, Atractylodis macrocephalae rhizoma, Menthae haplocalycis herba
UXiaoyao formulationBupleuri radix, Angelicae sinensis radix, Paeoniae radix alba, Atractylodis macrocephalae rhizoma, Poria, Glycyrrhizae radix et rhizoma praeparata cum melle, Menthae haplocalycis herba, Zingiberis rhizoma recens
VZhengxintai formulationAstragali radix, Puerariae lobatae radix, Salviae miltiorrhizae radix et rhizoma, Visci herba, Crataegi fructus, Chuanxiong rhizoma
WLaoniankechuan formulationAstragali radix, Atractylodis macrocephalae rhizoma, Saposhnikoviae radix, Glycyrrhizae radix et rhizoma, Polygonati rhizoma, Epimedii folium, Psoraleae fructus
XXuezhiling formulationAlismatis rhizoma, Cassiae semen, Crataegi fructus, Polygoni multiflori radix praeparata
YYuanhuzhitong formulationCorydalis rhizoma, Angelicae dahuricae radix
ZZibushengfa formulationAngelicae sinensis radix, Rehmanniae radix, Chuanxiong rhizoma, Mori fructus, Astragali radix, Sesami semen nigrum, Mori folium, Polygoni multiflori radix praeparata, Cuscutae semen, Lycii fructus, Platycladi cacumen, Rehmanniae radix praeparata, Ligustri lucidi fructus, Ecliptae herba
), ArticleFig(id=1194708945622246352, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
PCR2XR2X (cum)EigenvalueQ2Q2 (cum)
10.3890.3895.830.2810.281
20.2470.6363.710.1190.367
30.1820.8182.730.3590.594
), ArticleFig(id=1194708945668383697, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Table 2, caption=

Principal component analysis (PCA) of the first 3 principal components. PC: Principal component; R2X: The variables explaining the principal components; R2X (cum): The cumulative explanatory principal components of the variables; Q2: Predictive variables; Q2 (cum): The cumulative predictive variables

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PCR2XR2X (cum)EigenvalueQ2Q2 (cum)
10.3890.3895.830.2810.281
20.2470.6363.710.1190.367
30.1820.8182.730.3590.594
), ArticleFig(id=1194708945735492562, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Functional parameterNotationPyKawakita-a1/babft0Adams-akakbFES-8KNFES-12KNFES-16KNCR-8KNCR-12KNCR-16KN
Py X1 1.000
Kawakita-a X2 0.170 1
1/b X3 0.056 -0.334** 1
ab X4 0.057 0.650*** -0.924*** 1
f X5 -0.025 0.031 -0.708*** 0.552*** 1
t0 X6 -0.002 -0.616*** 0.884*** -0.923*** -0.648*** 1
Adams-a X7 -0.190 -0.733*** -0.237 -0.106 0.448*** -0.043 1
ka X8 0.380** 0.653*** -0.010 0.238 -0.103 -0.255 -0.594*** 1
kb X9 0.298* 0.369** 0.064 0.075 -0.132 -0.086 -0.384** 0.890*** 1
FES-8KN X10 -0.525*** -0.087 0.080 -0.115 -0.023 0.100 -0.004 -0.363** -0.390** 1
FES-12KN X11 -0.489*** -0.042 0.031 -0.058 -0.012 0.059 -0.021 -0.286* -0.334** 0.958*** 1
FES-16KN X12 -0.497*** 0.120 -0.029 0.044 -0.016 -0.110 -0.077 -0.166 -0.241 0.884*** 0.906*** 1
CR-8KN X13 0.419** 0.012 -0.100 0.095 -0.001 -0.130 0.134 0.333** 0.432*** -0.726*** -0.710*** -0.678*** 1
CR-12KN X14 0.400** -0.012 -0.078 0.067 0.000 -0.099 0.135 0.332** 0.477*** -0.781*** -0.820*** -0.781*** 0.936*** 1
CR-16KN X15 0.418** -0.109 0.024 -0.036 -0.074 0.079 0.105 0.219 0.369** -0.755*** -0.786*** -0.877*** 0.841*** 0.918*** 1
), ArticleFig(id=1194708945819378643, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Table 3, caption=

Pearson correlation analysis between parameters. Significance levels (***: 1%; **: 5%; *: 10%). Correlation between parameters, 0.8-1.0: High correlation; 0.6-0.8: Strong correlation

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Functional parameterNotationPyKawakita-a1/babft0Adams-akakbFES-8KNFES-12KNFES-16KNCR-8KNCR-12KNCR-16KN
Py X1 1.000
Kawakita-a X2 0.170 1
1/b X3 0.056 -0.334** 1
ab X4 0.057 0.650*** -0.924*** 1
f X5 -0.025 0.031 -0.708*** 0.552*** 1
t0 X6 -0.002 -0.616*** 0.884*** -0.923*** -0.648*** 1
Adams-a X7 -0.190 -0.733*** -0.237 -0.106 0.448*** -0.043 1
ka X8 0.380** 0.653*** -0.010 0.238 -0.103 -0.255 -0.594*** 1
kb X9 0.298* 0.369** 0.064 0.075 -0.132 -0.086 -0.384** 0.890*** 1
FES-8KN X10 -0.525*** -0.087 0.080 -0.115 -0.023 0.100 -0.004 -0.363** -0.390** 1
FES-12KN X11 -0.489*** -0.042 0.031 -0.058 -0.012 0.059 -0.021 -0.286* -0.334** 0.958*** 1
FES-16KN X12 -0.497*** 0.120 -0.029 0.044 -0.016 -0.110 -0.077 -0.166 -0.241 0.884*** 0.906*** 1
CR-8KN X13 0.419** 0.012 -0.100 0.095 -0.001 -0.130 0.134 0.333** 0.432*** -0.726*** -0.710*** -0.678*** 1
CR-12KN X14 0.400** -0.012 -0.078 0.067 0.000 -0.099 0.135 0.332** 0.477*** -0.781*** -0.820*** -0.781*** 0.936*** 1
CR-16KN X15 0.418** -0.109 0.024 -0.036 -0.074 0.079 0.105 0.219 0.369** -0.755*** -0.786*** -0.877*** 0.841*** 0.918*** 1
), ArticleFig(id=1194708945911653332, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
ComponentPre-rotation variance explainedPost-rotation variance explained
EigenvalueVariance explained rate/%Cumulative variance explained rate/%EigenvalueVariance explained rate/%Cumulative variance explained rate/%
15.83438.89338.893562.38437.49237.492
23.70824.71963.611359.74223.98361.475
32.73318.22381.834305.38420.35981.834
40.8755.83387.667///
), ArticleFig(id=1194708945974567893, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Table 4, caption=

Explanation of total variance

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ComponentPre-rotation variance explainedPost-rotation variance explained
EigenvalueVariance explained rate/%Cumulative variance explained rate/%EigenvalueVariance explained rate/%Cumulative variance explained rate/%
15.83438.89338.893562.38437.49237.492
23.70824.71963.611359.74223.98361.475
32.73318.22381.834305.38420.35981.834
40.8755.83387.667///
), ArticleFig(id=1194708946037482454, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=EN, label=null, caption=null, figureFileSmall=null, figureFileBig=null, tableContent=
Functional parameterPost-rotation factor loading coefficientComponent score coefficient
F1F2F3123
Py 0.539 -0.036 0.304 0.086 -0.022 0.082
Kawakita-a -0.090 0.444 0.830 -0.053 0.097 0.272
1/b -0.026 -0.965 0.071 -0.006 -0.274 0.059
ab 0.004 0.931 0.260 -0.012 0.253 0.057
f 0.021 0.784 -0.313 0.016 0.231 -0.135
t0 -0.003 -0.956 -0.199 0.010 -0.262 -0.035
Adams-a 0.151 0.190 -0.876 0.065 0.083 -0.313
ka 0.287 0.081 0.879 0.015 -0.008 0.285
kb 0.407 -0.044 0.699 0.045 -0.037 0.223
FES-8KN -0.911 -0.075 -0.133 -0.161 -0.015 -0.004
FES-12KN -0.921 -0.033 -0.074 -0.166 -0.005 0.016
FES-16KN -0.924 0.066 0.058 -0.172 0.018 0.057
CR-8KN 0.879 0.086 0.069 0.158 0.020 -0.017
CR-12KN 0.940 0.059 0.057 0.170 0.013 -0.023
CR-16KN 0.931 -0.073 -0.015 0.172 -0.022 -0.043
), ArticleFig(id=1194708946100397016, tenantId=1146029695717560320, journalId=1189982191388893191, articleId=1193523096138252683, language=CN, label=Table 5, caption=

Post-rotation factor loading coefficients and component score coefficient matrices

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Functional parameterPost-rotation factor loading coefficientComponent score coefficient
F1F2F3123
Py 0.539 -0.036 0.304 0.086 -0.022 0.082
Kawakita-a -0.090 0.444 0.830 -0.053 0.097 0.272
1/b -0.026 -0.965 0.071 -0.006 -0.274 0.059
ab 0.004 0.931 0.260 -0.012 0.253 0.057
f 0.021 0.784 -0.313 0.016 0.231 -0.135
t0 -0.003 -0.956 -0.199 0.010 -0.262 -0.035
Adams-a 0.151 0.190 -0.876 0.065 0.083 -0.313
ka 0.287 0.081 0.879 0.015 -0.008 0.285
kb 0.407 -0.044 0.699 0.045 -0.037 0.223
FES-8KN -0.911 -0.075 -0.133 -0.161 -0.015 -0.004
FES-12KN -0.921 -0.033 -0.074 -0.166 -0.005 0.016
FES-16KN -0.924 0.066 0.058 -0.172 0.018 0.057
CR-8KN 0.879 0.086 0.069 0.158 0.020 -0.017
CR-12KN 0.940 0.059 0.057 0.170 0.013 -0.023
CR-16KN 0.931 -0.073 -0.015 0.172 -0.022 -0.043
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基于无监督学习研究中药复方提取物粉体的压缩成型特性
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房盈 1, 2 , 洪燕龙 2, 3 , 林晓 2, 4 , 沈岚 2, 4, * , 赵立杰 1, 2, *
药学学报 | 研究论文 2025,60(2): 506-513
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药学学报 | 研究论文 2025, 60(2): 506-513
基于无监督学习研究中药复方提取物粉体的压缩成型特性
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房盈1, 2, 洪燕龙2, 3, 林晓2, 4, 沈岚2, 4, * , 赵立杰1, 2, *
作者信息
  • 1.上海中医药大学创新中药研究院, 上海 201203
  • 2.上海中医药大学中药现代制剂技术教育部工程研究中心, 上海 201203
  • 3.上海中医药大学中医健康服务协同创新中心, 上海 201203
  • 4.上海中医药大学中药学院, 上海 201203

通讯作者:

*沈岚, Tel: 86-21-51323030, E-mail:
赵立杰, Tel: 86-21-51322766, E-mail:
Research on compaction behavior of traditional Chinese medicine compound extract powders based on unsupervised learning
Ying FANG1, 2, Yan-long HONG2, 3, Xiao LIN2, 4, Lan SHEN2, 4, * , Li-jie ZHAO1, 2, *
Affiliations
  • 1. Innovation Research Institute of Traditional Chinese Medicine, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China
  • 2. Engineering Research Center of Modern Preparation Technology of Traditional Chinese Medicine of Ministry of Education, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China
  • 3. Shanghai Innovation Center of Traditional Chinese Medicine Health Service, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China
  • 4. School of Pharmacy, Shanghai University of Traditional Chinese Medicine, Shanghai 201203, China
出版时间: 2025-02-12 doi: 10.16438/j.0513-4870.2024-0996
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直接压片是一种理想的片剂制备方法, 但其对粉体的功能性要求较高。压缩过程中, 粉体的功能属性将直接影响片剂的品质。本研究以Py、FES-8KN、FES-12KN、FES-16KN、CR-8KN、CR-12KN、CR-16KN等15个参数为特征变量, 采用无监督学习的主成分分析、聚类分析以及因子分析方法对36个中药复方粉体的压缩数据进行综合多变量数据分析, 并应用主成分-层次聚类和因子分析-K-Means聚类两种方法对其压缩行为特征进行分类。结果表明, 通过两种不同的降维分类方法均可以有效区分36个中药复方粉体的压缩行为特性。层次聚类分析的结果与粉末的实际压缩现象的一致性更优, 其中第1类粉体弹性高, 压缩性差; 第2类粉体压缩性好, 不易破碎; 第3类粉体压缩成型性好。该研究有望为中药粉体在压缩行为预测以及片剂处方筛选提供参考和思路。

片剂  /  压缩行为  /  主成分分析  /  聚类分析  /  因子分析  /  无监督学习

Direct compression is an ideal method for tablet preparation, but it requires the powder's high functional properties. The functional properties of the powder during compression directly affect the quality of the tablet. 15 parameters such as Py, FES-8KN, FES-12KN, FES-16KN, CR-8KN, CR-12KN, and CR-16KN were used as the characteristic variables in this paper. Unsupervised learning methods like principal component analysis, cluster analysis, and factor analysis were applied to analyze and classify the compression behavior data of 36 traditional Chinese medicine powders. The results showed that both different dimensionality reduction classification methods could effectively differentiate the compression behavior characteristics of 36 traditional Chinese medicine compound powders. The hierarchical cluster analysis results showed a better agreement with the actual compression phenomena of the powders, where group 1 was high elasticity and low compressibility, group 2 was easily compressed and hard to break, group 3 was excellent compressibility and compactibility. This study is expected to provide references and ideas for predicting the behavior of traditional Chinese medicine powders and the screening of tablet formulations.

tablet  /  compression behavior  /  principal component analysis  /  cluster analysis  /  factor analysis  /  unsupervised learning
房盈, 洪燕龙, 林晓, 沈岚, 赵立杰. 基于无监督学习研究中药复方提取物粉体的压缩成型特性. 药学学报, 2025 , 60 (2) : 506 -513 . DOI: 10.16438/j.0513-4870.2024-0996
Ying FANG, Yan-long HONG, Xiao LIN, Lan SHEN, Li-jie ZHAO. Research on compaction behavior of traditional Chinese medicine compound extract powders based on unsupervised learning[J]. Acta Pharmaceutica Sinica, 2025 , 60 (2) : 506 -513 . DOI: 10.16438/j.0513-4870.2024-0996
目前, 片剂约占制药市场的80%, 是最常用的口服固体制剂, 具有剂量准确、稳定、依从性高、服用方便等优点[1, 2]。直接压片一直是生产简单、经济、可控的首选方法[3, 4]。但其对原材料的要求较高, 需要粉体具备较好的流动性、压缩性、成型性及较小的弹性等, 这些统称为粉体的功能属性[5, 6]。粉体在压缩过程中, 通常会经历颗粒重排、塑性变形、弹性变形以及颗粒破碎等过程, 最终形成片剂。压缩性差的粉体在压缩过程中不易变形, 因而需要较大的压力将其制备成片剂。成型性差的粉体会导致制备片剂过程中粒子间结合强度低, 易破碎, 进而导致片剂品质下降。弹性较大的粉体在生产过程中易产生裂片, 片剂放置一段时间后硬度下降。综上所述, 粉体的功能属性会对片剂的品质产生直接的影响。此外, 粉体的基本特性(如含水量、密度、粒径分布等) 对片剂品质也有一定的影响, 但本研究中的36个粉体的基本特性差异较小。
大量研究阐明了基于压缩分析的材料行为, 压缩性和成型性是这些研究的重点。基于Heckel方程和Cooper-Eaton方程, Wunsch等[7]引入了扩展的模内压缩函数, 该函数可准确描述整个模内压缩曲线, 并能成功区分和量化所研究粉体的压缩行为。Šantl等[8]利用Walker和Heckel方程参数分析了干、湿制粒与直接压片混合物的可压缩性。Ming等[9]尝试从微观角度建立以物料表面自由能为研究对象的压缩特性的表征与评价方法, 该方法不仅有助于深入了解粉体的压缩行为, 还能更进一步加深对粉体压缩特性的认识。此外, Yu等[10]选用了压缩方程Heckel、Kawakita、Shapiro以及压缩过程参数单位有效功(Esp)、压缩比(compaction ratio, CR) 较好地评价了疏风解毒配方提取物粉末的压缩性。在随后的研究中, 他们又综合分析了Heckel方程和Ryshkewitch-Duckworth方程中的参数与其实验结果之间的联系, 成功建立了能够同时预测材料压缩性和压实性的新模型, 为研究粉体的直压特性和配方筛选提供了方法[11]。Zhang等[12]采用粒子修饰技术改善了金银花粉末的压缩性和成型性。由于直接压片对配方中的粉末特性有着极高的要求, 且这些特性并不会被前面的工艺步骤所改变。因此, 直接压片的配方设计非常关键和困难, 了解粉体的特性对制备高品质片剂至关重要。课题组在前期工作中, 已对24种中药单味粉体以及18种常用辅料的基本特性和功能特性进行了评估[13]。结果表明, 提取方式对粉体的功能属性影响较小, 填充剂的功能属性总体上优于中药粉体, 并且这些粉体根据功能属性可以进行很好地分类。
中药粉体的压缩成型性研究大部分的研究对象为中药单方水提物, 对于中药复方粉体的压缩行为的研究却鲜有报道。本研究以36种中药复方粉体为原料, 结果显示36个水提物粉末均因黏冲而无法用于直接压缩。因此, 将其与0.5%硬脂酸镁进行混合作为研究对象。实验中发现不同的中药复方粉体的压缩特性存在较大差异。本研究旨在对36种中药复方粉体进行分类, 将材料特性与多变量数据分析等工具相结合, 快速获得每类粉体的特性并预测该类粉体的压缩行为, 有助于更好地识别中药复方粉体的关键特性和了解压片过程。
材料  实验所用36个处方(表 1) 的中药材均购自上海康桥中药饮片有限公司, 并按照《上海中药行业中药煎药质量管理规范》提取、浓缩、减压干燥后粉碎过KT50多功能粉碎机型号为KTH081R12728A20221121的筛网。硬脂酸镁(LIGAMED MF-2-V, PETER GREVEN惠赠)。
仪器  YJD20D-GL (联网) 十功能自动煎药机(北京东华原医疗设备有限责任公司); DZF-6210真空干燥箱(上海一恒科学仪器有限公司); KT50多功能粉碎机(雍义康科技有限公司); Korsch XP1感应式压片机(德国Korsch公司); YD-20KZ智能片剂硬度仪(天津市天大天发科技有限公司); AccuPyc II 1340真密度测定仪(美国麦克仪器公司); XP205电子天平[梅特勒-托利多科学仪器(上海) 有限公司]。
粉体压缩试验  采用Korsch XP1型智能感应式压片机进行中药复方粉体的单轴压缩实验。单片填充质量控制为250 mg。压片机的冲头直径为8.5 mm的平面圆形。压片速度为每分钟10片。压力设置为: 8、12和16 kN。
压缩比(compaction ratio, CR)  根据公式(1) 计算压缩比,用来描述粉体在压缩过程中的形变, 其值越小粉体的压缩性越好。与机械工程上的压缩比具有相同的物理意义。
$ \mathrm{C}\mathrm{R}=\frac{{V}_{P}}{{V}_{0}}\times 100\% $
其中, VP为粉体压缩后的体积; V0为压缩前的体积, 由感应式压片机在压片过程中由数据分析系统(extended data analysis, EDA) 自动记录得到。
快速弹性复原率(fast elastic stretch, FES)  根据公式(2) 计算快速弹性复原率, 描述物质的弹性形变恢复能力。
$ \mathrm{F}\mathrm{E}\mathrm{S}=\frac{{H}_{2}-{H}_{1}}{{H}_{1}}\times 100\% $
其中, H1为压片过程中最大上冲位移; H2为片剂解压缩后的厚度, 由感应式压片机在压片过程中数据分析系统(EDA) 自动记录得到。
Heckel方程[14]  根据公式(3) 计算方程斜率k, 该方程用于描述孔隙率变化与压力的关系[15, 16]
$ \mathrm{l}\mathrm{n}\left(\frac{1}{1-D}\right)=kP+\mathrm{A} $
其中, D是压力为P时片剂的相对密度, A是常数。k为Heckel曲线线性部分的斜率, 屈服压力(yield pressure, Py) 为斜率k的倒数。Py越小, 塑性越好, 粉体压缩成型性越好[17]。在压实过程中, 利用测量到的真密度和记录到的冲压位置, 通过计算各数据点的相对密度, 将材料的压实数据拟合成Heckel方程的线性形式。
Shapiro方程[18]  根据公式(4) 计算方程参数f。该方程用于描述低压力范围下粉体孔隙率(ε) 与压力(P) 之间的关系[15]
$ \mathrm{l}\mathrm{n}\left(\varepsilon \right)=\mathrm{l}\mathrm{n}\left({\varepsilon }_{0}\right)-kP-f{P}^{0.5} $
其中, ε0为粉体初始孔隙率; kf为拟合参数。f是描述在一定压力下压力和孔隙率的初始曲率, 可用于表示粉体在压缩时的重排及破碎的概率。
Kawakita方程[19]  根据公式(5) 与公式(6) 计算方程参数a、1/bab。该方程用于描述压力(P) 与粉体体积减小程度(C) 的关系[16]
$ \frac{P}{C}=\frac{1}{ab}+\frac{P}{a} $
$ C=\frac{({V}_{0}-{V}_{P})}{{V}_{0}} $
其中, V0为粉体的初始体积; VP为粉体在P下的体积。ab均为拟合常数, a可用于表示粉体的可压缩性[20], 本文中Kawakita方程的参数a为Kawakita-ab可用来反映塑性变形的能力[21, 22], 1/b表示粉体体积减小50%时的压力, 反映了初级颗粒在较低压力范围内的抗压缩性, ab可以表示压缩过程中颗粒重排的程度[23]
σ vs P方程  根据公式(7) 计算方程参数ka。该方程通过对抗张强度(σ) 与压力(P) 进行拟合分析。
$ \sigma ={k}_{\mathrm{a}}P+C $
其中, ka为该方程的斜率, 可以用来表示粉体的成型性。
Ryshkewitch-Duckworth方程[24]  根据公式(8) 计算方程参数kb。该方程用于描述片剂孔隙率(ε) 与抗张强度(σ) 的关系[25, 26]
$ \mathrm{l}\mathrm{n}\left(\sigma \right)={\sigma }_{0}-{k}_{\mathrm{b}}\varepsilon $
其中, σ表示片剂的抗张强度, σ0是孔隙率为零时的理论抗张强度; kb是两者的斜率, 表示粉体成型能力, 其值越小成型性越好。
Adams方程[27]  根据公式(9) 计算方程参数。该方程可用于描述物料在压缩过程中体积减小量与压力之间的关系[28]
$\mathrm{l}\mathrm{n}P=\mathrm{l}\mathrm{n}\frac{{t}_{0}}{a}-\alpha {\varepsilon }_{\mathrm{n}}+\mathrm{l}\mathrm{n}\mathrm{ }(1-{e}^{\left(\alpha {\varepsilon }_{\mathrm{n}}\right)}$
其中, t0代表单个颗粒破坏强度的参数, 用于表示颗粒硬度[29]α是与摩擦力有关的常数, 用于表示颗粒的重排与破碎, 本文中Adams方程的参数α为Adams-a
数据分析  使用Microsoft Excel软件对数据进行汇总和初步处理。采用SIMCA 14.1软件对各功能属性参数进行主成分分析与层次聚类分析。采用在线数据分析平台SPSSPRO进行Pearson相关性分析和因子分析, 在此基础上进行了K-Means聚类分析, 筛选出最具有相关性的参数进行后续的分析。
将筛选得到的15个功能参数(Py、Kawakita-a、1/babft0、Adams-akakb、FES-8KN、FES-12KN、FES-16KN、CR-8KN、CR-12KN和CR-16KN) 进行PCA和HCA, 结果见表 2。从结果可知, 提取的3个主成分的贡献率分别为38.9%、24.7%和18.2%, 总贡献率为81.8%, 特征值分别为5.83、3.71和2.73, 均大于1, 能够解释样品中大多数的差异信息。主成分分析载荷图结果显示, 主成分1主要表征了Py、kakb、FES、CR, 其中Py、kakb、CR分布在PC1的右侧(图 1A), 说明这些属性与PC1呈正相关, FES位于PC1左侧, 表示其与PC1呈负相关。而其余参数t0、1/bf、Kawakita-aab主要与PC2相关, 其中, f、Kawakita-aab与PC2呈正相关, 而t0、1/b则呈负相关。此外, 参数Adams-a与PC1、PC2均存在相关性。同样, 对于PC1和PC3载荷图结果而言(图 1B), 功能参数FES、t0ab、CR、Py和kb主要与PC1相关, 其中PC1与FES、t0呈负相关, 与ab、CR、Py和kb呈正相关。参数Adams-af、Kawakita-a和1/b主要与PC3相关, 其中PC3与Adams-af呈正相关, 与Kawakita-a、1/b呈负相关, 而参数ka与PC1、PC3均存在相关性; 对于PC2和PC3载荷图结果而言(图 1C), 参数CR、FES及Py距离坐标原点较近, 说明其结果参考意义较小。而参数Kawakita-aab与PC2呈正相关, t0、1/b和PC2呈负相关。PC3则与参数Adams-a呈正相关, 与kakb呈负相关。
从PCA的载荷图与得分图(图 1A~F) 结果可知, 依据粉体的压缩成型相关功能参数可以将其分为3类。虽然在HCA结果中可将其中两类合并成一大类, 但分支中仍明显可以细分为两类(图 1G)。同时也考虑到两者性质上的差异, 故将其分为两类。其中, 第1类(绿色) 和FES位于PC1原点的同一侧, 而CR位于PC1原点的另一侧。FES值越大, 粉体的弹性复原能力越强, 粉体的弹性和裂片趋势就越大, 不利于物料的成型, CR越小, 制剂原料压缩性越好, 说明在第二、三象限的物料弹性复原能力强, 且越接近FES位置物料越不利于成型, 表明第1类粉体弹性高, 压缩性差。同理分析, 越接近第一、四象限物料压缩性越好, 此外, CR与kakb、Py位置接近, kakb可以表征为粉体的成型能力, 而Py通常用来表示粉体的塑性形变, Py值越小粉体的可压缩性越好, 说明第3类粉体(红色) 压缩成型性好。第2类蓝色和t0、Adams-a、1/b位于原点同一侧, 与ab为对角线方向, ab可以用来表示粉体的重排能力的概率, 重排概率越大则越有利于粉体的压缩。Adams方程中参数t0表示破坏单个颗粒所需的应力, 其值越大说明颗粒越不易破碎。1/b为压缩系数, 是单位压力下粉体层的孔隙率下降的分数, 与粉体的塑性有关, 反应粉体在压缩过程中变形或破碎的情况[22], 1/b越小, 则表明粉体需要较小的力就能发生塑性变形。因此认为该类粉体压缩性好, 不易破碎。
采用在线数据分析平台SPSSPRO对36种粉体的各参数数据进行Pearson相关性分析, 结果见表 3。由表 3可知, t0ab呈极强高度负相关, 且与Kawakita-af呈负相关; CR与Py、kakb呈正相关, 与FES呈负相关。该结果与主成分分析载荷图结果相一致, 进一步证明了主成分分类结果具有可靠性。
进一步采用SPSSPRO对15个参数数据进行主成分因子分析, 将15个功能参数分别记为变量X1~15 (表 3)。在显著性水平0.01的情况下, Bartlett球形检验P值小于0.001, 且KMO统计量为0.61 > 0.5, 表明各变量间具有相关性, 运用因子分析方法是可接受的。由相关系数矩阵计算得到的特征根值和累计方差贡献率见表 4, 以特征值> 1为提取原则, 共提取3个因子, 累计贡献率为81.834%, 足够用来描述评价样品的主要特征, 具有研究意义。
选取的3个因子分别记为F1、F2、F3, 因子F1在不同压力下的FES和CR、Py 7个指标上载荷较大(表 5), 这几个指标来自于粉体在压缩过程中不同压力下发生的压缩以及弹性复原现象。注意到FES-8KN、FES-12KN和FES-16KN在F1上均表现出高度的负载荷, 且载荷系数绝对值接近1, 表明这3个变量与F1存在强烈的负相关关系。相反, CR-8KN、CR-12KN和CR-16KN在F1上则呈现高度正相关, Py也是描述粉体的塑性形变能力, 因此可将因子F1解释为粉体的压缩行为。因子F2与abf显著正相关, 与1/b、和t0显著负相关, 主要反映了粉体在压缩过程中粒子间的重排行为以及相互作用, 因此可将F2解释为粉体的粒子间结合能力。因子F3与Kawakita-akakb显著正相关, 与Adams-a显著负相关, 主要反映了粉体在压缩过程中的粒子间压缩的程度以及破碎和重排的能力, 因此, 将F3解释为粉体的压缩成型能力。
表 5为成分矩阵表, 说明各个成分所包含的因子得分系数(主成分载荷), 用于计算出成分得分, 得出主成分公式。根据表 5的结果, 3个因子与各变量之间的关系如下: F1 = 0.086 × X1 - 0.053 × X2 - 0.006 × X3 - 0.012 × X4 + 0.016 × X5 + 0.01 × X6 + 0.065 × X7 + 0.015 × X8 + 0.045 × X9 - 0.161 × X10 - 0.166 × X11 - 0.172 × X12 + 0.158 × X13 + 0.17 × X14 + 0.172 × X15; F2 = - 0.022 × X1 + 0.097 × X2 - 0.274 × X3 + 0.253 × X4 + 0.231 × X5 - 0.262 × X6 + 0.083 × X7 - 0.008 × X8 - 0.037 × X9 - 0.015 × X10 - 0.005 × X11 + 0.018 × X12 + 0.02 × X13 + 0.013 × X14 - 0.022 × X15; F3 = 0.082 × X1 + 0.272 × X2 + 0.059 × X3 + 0.057 × X4 - 0.135 × X5 - 0.035 × X6 - 0.313 × X7 + 0.285 × X8 + 0.223 × X9 - 0.004 × X10 + 0.016 × X11 + 0.057 × X12 - 0.017 × X13 - 0.023 × X14 - 0.043 × X15。由上可以得到: F = (0.375/0.818) × F1 + (0.24/0.818) × F2 + (0.204/0.818) × F3。
根据上述结果, 对36个样品的3个因子(F1、F2、F3) 进行计算并根据计算结果进行K-Means聚类分析, 其结果共分为3类, 第1类包括A0、B0、C0、D0、E0、F0、G0、H0、I0、J0、A; 第2类包括C、F、J、L、M、O、V、W、X、Y、Z; 第3类包括B、D、E、G、H、I、K、N、P、Q、R、S、T、U。结合图 1G可观察到K-Means聚类结果与HCA结果存在一定的差异。虽然两种无监督学习的结果存在差异, 但其描述粉体的压缩行为是一致的。本研究认为主成分分析的聚类结果较符合实际预期, 这是因为在综合得分中因子F1贡献率最高, 在因子F1中, Py以及不同压力下的FES、CR均与其呈显著相关。事实上, L、S、V、W、R等粉体的Py值较其他粉体存在明显差异, 主成分分析聚类结果将其归为第3类, 而K-Means聚类结果显示这些样品被分在不同的类别中。此外, 在实验中发现, D、E、K、L、N、M在不同压力下的成型能力较为相似, 因此认为应将其归为一类, 显而易见, HCA结果更符合该要求。综上所述, 本研究认为HCA分析结果更符合中药复方粉体压缩行为。究其原因可能在于, HCA分类结果是基于主成分得分所得, 而K-Means聚类结果是根据因子分析综合评价得分来分析粉体的形变行为, 当提取的公因子与研究参数的相关系数不明显时, 可以对载荷矩阵进行旋转[30], 因此导致结果可能与实际存在差异。
基于上述HCA分类结果, 将36种粉体划分为3类。第1类弹性大, 可压缩性差, 难以满足直接压片的需求。而第2类和第3类的压缩性和成型性均较好, 即使某些处方不能达到片剂的机械强度, 但可以通过恰当的处方优化改善粉体的压缩性、成型性及流动性, 从而满足直压的需求。在本研究中结合课题组前期构建的中药粉末直接压片处方设计系统[31], 可以成功制备质量合格的片剂。
大数据分析可以更清晰地了解中药制剂原料的压缩成型特性, 并以此来辅助处方的开发。前期的处方开发系统更多的是基于单方提取物, 因此本研究将样本扩大至复方提取物。尽管结果显示复方提取物与单方提取物之间具有一定的差异性, 但课题组前期建立的处方策略与其整体上仍能保持较高的一致性, 旨在明确复方提取物的成型特性以辅助后期的处方设计, 实现对处方的优化和筛选, 加速中药处方开发的效率。
作者贡献: 房盈负责实验的实施、实验数据的整理分析及撰写; 洪燕龙、林晓负责论文的审阅和修改; 沈岚、赵立杰负责实验的构思与设计、指导课题的框架和思路。
利益冲突: 本文所有作者声明不存在利益冲突关系。
  • 国家自然科学基金资助项目(82474089)
  • 上海市自然科学基金资助项目(23ZR1463500)
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2025年第60卷第2期
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doi: 10.16438/j.0513-4870.2024-0996
  • 接收时间:2024-10-16
  • 首发时间:2025-11-07
  • 出版时间:2025-02-12
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  • 收稿日期:2024-10-16
  • 修回日期:2024-12-31
基金
国家自然科学基金资助项目(82474089)
上海市自然科学基金资助项目(23ZR1463500)
作者信息
    1.上海中医药大学创新中药研究院, 上海 201203
    2.上海中医药大学中药现代制剂技术教育部工程研究中心, 上海 201203
    3.上海中医药大学中医健康服务协同创新中心, 上海 201203
    4.上海中医药大学中药学院, 上海 201203

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赵立杰, Tel: 86-21-51322766, E-mail:
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2种不同金属材料的力学参数

Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)

Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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