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Umdla kuhlalutyo lwe-volatile organic compounds (VOCs) emoyeni ophumayo ukhule kwiminyaka engamashumi amabini edlulileyo.Ukungaqiniseki kusekho malunga nokuqheleka kwesampulu kunye nokuba umoya wangaphakathi oguquguqukayo wekhompawundi ze-organic uchaphazela ijiko leekhompawundi eziphilayo ezikhutshwayo.Vavanya iikhompawundi eziguquguqukayo zomoya wangaphakathi kwiindawo ezihlala iisampulu zokuphefumla kwindawo yesibhedlele kwaye ubone ukuba oku kuchaphazela ukubunjwa komoya.Injongo yesibini yayikukufunda ukuguquguquka kwemihla ngemihla kumxholo wezinto eziphilayo eziguquguqukayo kumoya wangaphakathi.Umoya wangaphakathi waqokelelwa kwiindawo ezintlanu ekuseni nangemva kwemini kusetyenziswa impompo yesampuli kunye netyhubhu ye-thermal desorption (TD).Qokelela iisampulu zokuphefumula kuphela kusasa.Iityhubhu ze-TD zahlalutywa ngechromatography yerhasi idityaniswa nexesha lokubhabha kwe-mass spectrometry (GC-TOF-MS).Itotali ye-VOCs ezili-113 zachongwa kwiisampulu eziqokelelweyo.Uhlalutyo lwe-multivariate lubonise ukuhlukana okucacileyo phakathi kokuphefumula kunye nomoya wegumbi.Ukubunjwa kokutshintsha komoya wangaphakathi imini yonke, kwaye iindawo ezahlukeneyo zinee-VOC ezithile ezingachaphazeli iprofayili yokuphefumla.Ukuphefumula akuzange kubonise ukwahlukana ngokusekelwe kwindawo, ebonisa ukuba isampuli ingenziwa kwiindawo ezahlukeneyo ngaphandle kokuchaphazela iziphumo.
Iikhompawundi ze-Volatile organic (VOCs) zikhompawundi ezisekwe kwikhabhoni ezinegesi kwiqondo lobushushu begumbi kwaye ziyimveliso yokugqibela yeenkqubo ezininzi ezingapheliyo kunye neziphuma ngaphandle1.Kangangamashumi eminyaka, abaphandi bebenomdla kwii-VOCs ngenxa yendima yabo enokubakho njengee-biomarkers ezingaphazamisiyo zesifo somntu.Nangona kunjalo, ukungaqiniseki kusele malunga nokubekwa emgangathweni kokuqokelela kunye nohlalutyo lweesampulu zokuphefumula.
Indawo ephambili yomgangatho wohlalutyo lokuphefumla yimpembelelo enokubakho yee-VOC zangasemva kumoya ongaphakathi ngaphakathi.Uphononongo lwangaphambili lubonise ukuba amanqanaba angasemva e-VOCs kumoya ongaphakathi ngaphakathi achaphazela amanqanaba e-VOCs afunyenwe kwi-air3 ephumayo.Boshier et al.Ngo-2010, i-ion flow mass spectrometry ekhethiweyo (SIFT-MS) yayisetyenziselwa ukufunda amanqanaba eekhompawundi ezisixhenxe eziguquguqukayo kwiindawo ezintathu zeklinikhi.Amanqanaba ahlukeneyo eekhompawundi eziguquguqukayo ze-organic kokusingqongileyo achongiwe kwimimandla emithathu, ethe yona yanika isikhokelo kubuchule bokusasazeka kwekhompawundi eziphilayo eziguquguqukayo kumoya wangaphakathi ukuze zisetyenziswe njengeempawu zebhayoloji zezifo.Kwi-2013, uTrefz et al.Umoya ojikelezayo kwigumbi lotyando kunye neepatheni zokuphefumla zabasebenzi basesibhedlele nazo zabekwa iliso ebudeni bemini yokusebenza.Baye bafumanisa ukuba amanqanaba eekhompawundi zangaphandle ezifana ne-sevoflurane kumoya wegumbi zombini kunye nomoya okhutshiweyo onyuke nge-5 ekupheleni kosuku lokusebenza, ephakamisa imibuzo malunga nokuba nini kwaye phi izigulane kufuneka zithathwe iisampulu zohlalutyo lokuphefumula ukunciphisa ukunciphisa ingxaki yokudideka okunjalo. izinto.Oku kuhambelana nophononongo olwenziwa nguCastellanos et al.Ngo-2016, bafumana i-sevoflurane ekuphefumleni kwabasebenzi basesibhedlele, kodwa kungekhona ekuphefumleni kwabasebenzi ngaphandle kwesibhedlele.Kwi-2018 uMarkar et al.bafuna ukubonisa isiphumo sotshintsho ekubunjweni komoya wangaphakathi kuhlalutyo lokuphefumla njengenxalenye yophononongo lwabo lokuvavanya isakhono sokuxilonga somoya okhutshwayo kumhlaza wommizo7.Besebenzisa i-counterlung yentsimbi kunye ne-SIFT-MS ngexesha lokuthatha iisampulu, bachonge iikhompawundi ze-organic ezisibhozo eziguquguqukayo kumoya wangaphakathi ezahluka kakhulu ngendawo yesampulu.Nangona kunjalo, ezi VOCs azizange zibandakanywe kwimodeli yazo yokugqibela yokuxilongwa kwe-VOC, ngoko ke impembelelo yazo ayizange ibekelwe bucala.Ngo-2021, uphando lwaqhutywa nguSalman et al.ukubeka esweni amanqanaba e-VOC kwizibhedlele ezithathu iinyanga ezingama-27.Bachonge ii-VOC ezili-17 njengabacaluli bamaxesha onyaka kwaye bacebise ukuba ugxininiso lwe-VOC olukhutshiweyo ngaphezulu komgangatho obalulekileyo we-3 µg/m3 lubonwa lungenzeki njengesiqhelo kungcoliseko lwe-VOC8.
Ukongeza ekumiseleni amanqanaba omgangatho okanye ngaphandle kokuqukwa kweekhompawundi zangaphandle, iindlela ezizezinye zokuphelisa olu tshintsho lwangasemva lubandakanya ukuqokelela iisampuli zomoya ezidityanisiweyo ngaxeshanye nesampulu yomoya okhutshwayo ukuze nawaphi na amanqanaba e-VOC akhoyo kugxininiso oluphezulu kwigumbi eliphefumlayo anokumiselwa.ikhutshwe emoyeni.I-Air 9 ikhutshwe kwinqanaba ukuze ibonelele "i-alveolar gradient".Ngoko ke, i-gradient enhle ibonisa ubukho be-endogenous Compound 10. Enye indlela kukuba abathathi-nxaxheba bafake umoya "ococekileyo" ongekho ithiyori engenazo i-VOC11 ezingcolisayo.Nangona kunjalo, oku kunzima, kuthatha ixesha, kwaye isixhobo ngokwaso sivelisa ungcoliseko olongezelelweyo lwe-VOC.Uphononongo olwenziwe nguMaurer et al.Kwi-2014, abathathi-nxaxheba abaphefumla umoya wokwenziwa banciphisa ii-VOC ze-39 kodwa banda ii-VOC ze-29 xa kuthelekiswa nokuphefumla ngaphakathi kwe-air12.Ukusetyenziswa komoya owenziweyo/ococekileyo nako kuthintela ngokuqatha ukuphatheka kwezixhobo zokuthatha iisampulu zokuphefumula.
Amanqanaba e-Ambient VOC nawo kulindeleke ukuba ahluke imini yonke, enokuthi ichaphazele ngakumbi umgangatho kunye nokuchaneka kwesampulu yokuphefumula.
Ukuqhubela phambili kwi-mass spectrometry, kuquka ukuchithwa kwe-thermal kunye ne-chromatography yegesi kunye nexesha lokuhamba kwe-flight mass spectrometry (GC-TOF-MS), ikwabonelele ngendlela eyomeleleyo nethembekileyo yohlalutyo lwe-VOC, ekwaziyo ukufumanisa kwangaxeshanye amakhulu e-VOCs, ngoko ke. uhlalutyo olunzulu.umoya egumbini.Oku kwenza kube nokwenzeka ukuba kubonakaliswe ngokweenkcukacha ngakumbi ukubunjwa komoya okhoyo kwigumbi kunye nendlela iisampuli ezinkulu ezitshintsha ngayo kunye nendawo kunye nexesha.
Eyona njongo yolu phononongo yayikukumisela amanqanaba ahluka-hlukeneyo eekhompawundi ze-organic eziguquguqukayo kumoya ongaphakathi wangaphakathi kwiindawo zesampulu eziqhelekileyo kwimekobume yesibhedlele kunye nokuba oku kuyichaphazela njani isampuli yomoya okhutshwayo.Injongo yesibini yayikukumisela ukuba ngaba kukho umahluko obalulekileyo wemini okanye ngokwejografi ekusasazweni kwee-VOCs kumoya ongaphakathi ngaphakathi.
Iisampulu zokuphefumula, kunye neesampuli zomoya zangaphakathi ezihambelanayo, zaqokelelwa ekuseni ukusuka kwiindawo ezintlanu ezahlukeneyo kwaye zahlalutywa nge-GC-TOF-MS.Itotali ye-113 ye-VOCs ichongiwe kwaye yakhutshwa kwichromatogram.Imilinganiselo ephindaphindiweyo yahlanganiswa kunye nentsingiselo phambi kokuba uhlalutyo oluphambili lwecandelo (PCA) lweendawo ezikhutshiweyo kunye neziqhelekileyo zenziwe ukuze zichonge kwaye zisuse ngaphandle. Uhlalutyo olulawulwayo ngokusebenzisa izikwere ezincinci-uhlalutyo olucalulweyo (PLS-DA) emva koko lwakwazi ukubonisa ukuhlukana okucacileyo phakathi kweesampuli zokuphefumula kunye negumbi (R2Y = 0.97, Q2Y = 0.96, p <0.001) (Umfanekiso 1). Uhlalutyo olulawulwayo ngokusebenzisa izikwere ezincinci-uhlalutyo olucalulweyo (PLS-DA) emva koko lwakwazi ukubonisa ukuhlukana okucacileyo phakathi kweesampuli zokuphefumula kunye negumbi (R2Y = 0.97, Q2Y = 0.96, p <0.001) (Umfanekiso 1). Затем контролируемый анализ с помощью частичного дискриминантного анализа методом наименьших квадратов (PLS-DA) мнатного воздуха (R2Y = 0,97, Q2Y = 0,96, p <0,001) (рис. 1). Emva koko uhlalutyo olulawulwayo kunye nohlalutyo oluncinci lwesikwere (PLS-DA) lukwazi ukubonisa ukuhlukana okucacileyo phakathi kweesampuli zokuphefumula kunye negumbi (R2Y = 0.97, Q2Y = 0.96, p <0.001) (Umfanekiso 1).通过偏最小二乘法进行监督分析——判别分析(PLS-DA) (R2Y = 0.97, Q2Y = 0.96, p <0.001) (i-1)通过 偏 最 小 二乘法 进行 监督 分析 分析 判别 分析 分析 (PLS-DA) 惶徤 惶后内 空气 样本 的 明显 (((((((((((()), q2y = 0.96 , p <0.001） (1). .................................. Контролируемый анализ с помощью частичного дискриминантного анализа методом наименьших квадратов (PLS-DA) здуха в помещении (R2Y = 0,97, Q2Y = 0,96, p <0,001) (рис. 1). Uhlalutyo olulawulwayo kunye nohlalutyo oluncinci lwesikwere (PLS-DA) emva koko lwakwazi ukubonisa ukuhlukana okucacileyo phakathi kokuphefumula kunye neesampuli zomoya zangaphakathi (R2Y = 0.97, Q2Y = 0.96, p <0.001) (Umfanekiso 1). Ukuhlukana kweqela kuqhutywe ngama-VOC angama-62 ahlukeneyo, kunye ne-variable value projection (VIP) amanqaku> 1. Uluhlu olupheleleyo lwee-VOC ezibonisa uhlobo lwesampulu nganye kunye namanqaku abo ahlukeneyo e-VIP anokufumaneka kwi-Supplementary Table 1. Ukuhlukana kweqela kuqhutywe ngama-VOC angama-62 ahlukeneyo, kunye ne-variable value projection (VIP) amanqaku> 1. Uluhlu olupheleleyo lwee-VOC ezibonisa uhlobo lwesampulu nganye kunye namanqaku abo ahlukeneyo e-VIP anokufumaneka kwi-Supplementary Table 1. Uluhlu lwenkqubo lwekhompyutha было обусловлено 62 различными VOC с оценкой проекции переменной важности (VIP) > 1. разца, и их соответствующие оценки VIP можно найти в дополнительной таблице 1. Ukwahlulahlulwa kwaqhutywa ngama-62 ee-VOC ezahlukeneyo ezine-Variable Importance Projection (VIP) amanqaku > 1. Uluhlu olupheleleyo lwe-VOCs olubonakalisa uhlobo lwesampulu nganye kunye namanqaku azo e-VIP ahlukeneyo anokufumaneka kwi-Supplementary Table 1.组分离由62 种不同的VOC 驱动，变量重要性投影(VIP) 分数> 1.组分离由62 种不同的VOC 驱动，变量重要性投影(VIP) 分数> 1. Разделение групп было обусловлено 62 различными ЛОС с оценкой проекции переменной важности (VIP) > 1. Ukuhlukana kweqela kuqhutywe ngama-VOC angama-62 ahlukeneyo kunye ne-variable value projection score (VIP)> 1.Uluhlu olupheleleyo lwee-VOC olubonisa uhlobo ngalunye lwesampulu kunye namanqaku azo e-VIP ahlukeneyo anokufumaneka kwiTheyibhile eyoNgezelelweyo yoku-1.
Ukuphefumla kunye nomoya wangaphakathi ubonisa izabelo ezahlukeneyo zezinto eziphilayo eziguquguqukayo. Uhlalutyo olugadiweyo kunye ne-PLS-DA lubonise ukuhlukana okucacileyo phakathi kokuphefumula kunye nomoya wegumbi iiprofayili ze-VOC eziqokelelwe kusasa (R2Y = 0.97, Q2Y = 0.96, p <0.001). Uhlalutyo olugadiweyo kunye ne-PLS-DA lubonise ukuhlukana okucacileyo phakathi kokuphefumula kunye nomoya wegumbi iiprofayili ze-VOC eziqokelelwe kusasa (R2Y = 0.97, Q2Y = 0.96, p <0.001). Контролируемый анализ с помощью PLS-DA показал четкое разделение между профилями летучих органических соединений в выдыхаемоды выдыхаемод ными утром (R2Y = 0,97, Q2Y = 0,96, p <0,001). Uhlalutyo olulawulwayo lwe-PLS-DA lubonise ukuhlukana okucacileyo phakathi kwe-exhaled kunye ne-air volatile ye-organic compound profiles eqokelelwe kusasa (R2Y = 0.97, Q2Y = 0.96, p<0.001).Imisebenzi ye-PLS-DA使用 PLS-DA Контролируемый анализ с использованием PLS-DA показал четкое разделение профилей. 0,001). Uhlalutyo olulawulwayo usebenzisa i-PLS-DA lubonise ukuhlukana okucacileyo kweeprofayili ze-VOC zokuphefumula kunye nomoya wangaphakathi oqokelelwe ekuseni (R2Y = 0.97, Q2Y = 0.96, p <0.001).Imilinganiselo ephindaphindiweyo yancitshiswa yaya kutsho ngaphambi kokuba imodeli yakhiwe.I-Ellipses ibonisa i-95% yexesha lokuzithemba kunye ne-centroids yeqela leenkwenkwezi.
Umahluko ekusasazweni kwezinto eziphilayo eziguquguqukayo emoyeni wangaphakathi ekuseni nasemva kwemini zaphandwa kusetyenziswa i-PLS-DA. Imodeli ichonge ukuhlukana okubalulekileyo phakathi kwamaxesha amabini (R2Y = 0.46, Q2Y = 0.22, p <0.001) (Umfanekiso 2). Imodeli ichonge ukuhlukana okubalulekileyo phakathi kwamaxesha amabini (R2Y = 0.46, Q2Y = 0.22, p <0.001) (Umfanekiso 2). Модель выявила значительное разделение между двумя временными точками (R2Y = 0,46, Q2Y = 0,22, p <0,001) (рис. 2). Imodeli ibonise ukuhlukana okuphawulekayo phakathi kwamanqaku amabini exesha (R2Y = 0.46, Q2Y = 0.22, p <0.001) (Umfanekiso 2).该模型确定了两个时间点之间的显着分离（R2Y = 0.46，Q2Y = 0.22,p <0.001）（图2）。该模型确定了两个时间点之间的显着分离（R2Y = 0.46，Q2Y = 0.22,p <0.001）（图2）。 Модель выявила значительное разделение между двумя временными точками (R2Y = 0,46, Q2Y = 0,22, p <0,001) (рис. 2). Imodeli ibonise ukuhlukana okuphawulekayo phakathi kwamanqaku amabini exesha (R2Y = 0.46, Q2Y = 0.22, p <0.001) (Umfanekiso 2). Oku kuqhutywe yi-47 VOCs kunye nenqaku le-VIP> 1. Ii-VOC ezinawona manqaku aphezulu e-VIP abonisa iisampuli zasekuseni ziquka i-alkanes ye-branched multiple, i-oxalic acid kunye ne-hexacosane, ngelixa iisampulu zasemva kwemini zibonise ngakumbi i-1-propanol, i-phenol, i-propanoic acid, i-2-methyl- , I-2-ethyl-3-hydroxyhexyl ester, isoprene kunye ne-nonanal. Oku kuqhutywe yi-47 VOCs kunye nenqaku le-VIP> 1. Ii-VOC ezinawona manqaku aphezulu e-VIP abonisa iisampuli zasekuseni ziquka i-alkanes ye-branched multiple, i-oxalic acid kunye ne-hexacosane, ngelixa iisampulu zasemva kwemini zibonise ngakumbi i-1-propanol, i-phenol, i-propanoic acid, i-2-methyl- , I-2-ethyl-3-hydroxyhexyl ester, isoprene kunye ne-nonanal. Это было обусловлено наличием 47 летучих органических соединений с оценкой VIP > 1. ЛОС самой высокой оценкой VIP, зубокрай VIP, зюцентекрай лючали несколько разветвленных алканов, щавелевую кислоту и гексакозан, в то время как дневные образцы соноржали плака, песни кислоты, 2-метил- , 2-этил-3-гидроксигексиловый эфир, изопрен и нонаналь. Oku kwakungenxa yobukho be-47 eguquguqukayo ye-organic compounds kunye nenqaku le-VIP> 1. I-VOCs kunye namanqaku aphezulu e-VIP kwiisampuli zasekuseni zibandakanya i-alkanes ezininzi ze-branched, i-oxalic acid, kunye ne-hexacosane, ngelixa iisampuli zemini ziqulethe ngaphezulu kwe-1-propanol, phenol, propanoic acids, 2-methyl-, 2-ethyl-3-hydroxyhexyl ether, isoprene kunye nonanal.這是由47 种VIP 评分> 1 的VOC 驱动的.這是由47 种VIP 评分> 1 的VOC 驱动的. Этому способствуют 47 VOC с оценкой VIP > 1. Oku kuququzelelwa zii-VOC ezingama-47 ezinamanqaku eVIP> 1.Ii-VOC eziphezulu ze-VIP kwisampulu yasekuseni ziquka i-alkanes ehlukeneyo ye-branched, i-oxalic acid, kunye ne-hexadecane, ngelixa isampuli yasemva kwemini iqulethe i-1-propanol, i-phenol, i-propionic acid, i-2-methyl-, i-2-ethyl-3-hydroxyhexyl.ester, isoprene kunye nonanal.Uluhlu olupheleleyo lwe-volatile organic compounds (VOCs) olubonisa utshintsho lwemihla ngemihla ekubunjweni komoya wangaphakathi lunokufumaneka kwi-Supplementary Table 2.
Ukuhanjiswa kwee-VOCs emoyeni wangaphakathi kuyahluka imini yonke. Uhlalutyo olugadiweyo kunye ne-PLS-DA lubonise ukuhlukana phakathi kweesampuli zomoya wegumbi eziqokelelwe ekuseni okanye emva kwemini (R2Y = 0.46, Q2Y = 0.22, p <0.001). Uhlalutyo olugadiweyo kunye ne-PLS-DA lubonise ukuhlukana phakathi kweesampuli zomoya wegumbi eziqokelelwe ekuseni okanye emva kwemini (R2Y = 0.46, Q2Y = 0.22, p <0.001). Контролируемый анализ с помощью PLS-DA показал разделение между пробами воздуха в помещении, собранными утром и днем (R2Y = 0,46, Q2Y = 2,46, Q2, 10, Q2). Uhlalutyo olulawulwayo kunye ne-PLS-DA lubonise ukuhlukana phakathi kweesampuli zomoya zangaphakathi eziqokelelwe ekuseni nasemva kwemini (R2Y = 0.46, Q2Y = 0.22, p <0.001).I-使用PLS-DA使用 PLS-DA Анализ эпиднадзора с использованием PLS-DA показал разделение проб воздуха внутри помещений, собранных утром или днем (R2Y = 20, 0 = 10, <p> Uhlalutyo lokujonga usebenzisa i-PLS-DA lubonise ukuhlukana kweesampuli zomoya zangaphakathi eziqokelelwe ekuseni okanye emva kwemini (R2Y = 0.46, Q2Y = 0.22, p <0.001).I-Ellipses ibonisa i-95% yexesha lokuzithemba kunye ne-centroids yeqela leenkwenkwezi.
Iisampulu zaqokelelwa kwiindawo ezintlanu ezahlukeneyo kwiSibhedlele iSt Mary's eLondon: igumbi le-endoscopy, igumbi lophando lwezonyango, igumbi lotyando, ikliniki yezigulana ezingalaliswayo kunye nelebhu ye-mass spectrometry.Iqela lethu lophando lisebenzisa rhoqo ezi ndawo ukukhangela izigulane kunye nokuqokelela umoya.Njengangaphambili, umoya wangaphakathi waqokelelwa ekuseni nasemva kwemini, kwaye iisampulu zomoya eziphumayo zaqokelelwa kuphela ekuseni. I-PCA igxininise ukuhlukana kweesampuli zomoya wegumbi ngendawo ngokusebenzisa uhlalutyo lwe-permutational multivariate of variance (PERMANOVA, R2 = 0.16, p <0.001) (Umfanekiso 3a). I-PCA igxininise ukuhlukana kweesampuli zomoya wegumbi ngendawo ngokusebenzisa uhlalutyo lwe-permutational multivariate of variance (PERMANOVA, R2 = 0.16, p <0.001) (Umfanekiso 3a). PCA выявил разделение проб комнатного воздуха по местоположению с помощью перестановочного многомерного дисперсионного анализа (PERMANOVA, R10, p.30 =0). I-PCA ibonakalise ukuhlukana kweesampuli zomoya wegumbi ngendawo usebenzisa i-permutational multivariate analysis of variance (PERMANOVA, R2 = 0.16, p <0.001) (Umfanekiso 3a). I-PCAPCA (PCA) I-PCA igxininise ukuhlukana kwendawo yeesampuli zomoya wegumbi usebenzisa uhlalutyo lwe-permutational multivariate of variance (PERMANOVA, R2 = 0.16, p <0.001) (Umfanekiso 3a).Ke ngoko, imifuziselo edityanisiweyo ye-PLS-DA yenziwa apho indawo nganye ithelekiswa nazo zonke ezinye iindawo ukumisela uphawu lotyikityo. Zonke iimodeli zazibalulekile kwaye ii-VOC ezinamanqaku e-VIP> i-1 ikhutshwe ngokulayishwa ngokufanelekileyo ukuchonga igalelo leqela. Zonke iimodeli zazibalulekile kwaye ii-VOC ezinamanqaku e-VIP> i-1 ikhutshwe ngokulayishwa ngokufanelekileyo ukuchonga igalelo leqela. Все модели были значимыми, и ЛОС с оценкой VIP > 1 были извлечены с соответствующей нагрузкой для определения группового вклада. Zonke iimodeli zazibalulekile, kwaye ii-VOC ezinamanqaku e-VIP> i-1 ikhutshwe ngokulayishwa okufanelekileyo ukumisela igalelo leqela.所有模型均显着，VIP 评分> 1的VOC 被提取并分别加载以识别组贡献。所有模型均显着，VIP 评分> 1的VOC Все модели были значимыми, и VOC с баллами VIP> 1 были извлечены и загружены отдельно для определения групповых вкладов. Zonke iimodeli zazibalulekile kwaye ii-VOC ezinamanqaku e-VIP> i-1 yakhutshwa kwaye yalayishwa ngokwahlukileyo ukumisela iminikelo yeqela.Iziphumo zethu zibonisa ukuba ukwakheka komoya okungqongileyo kuyahluka ngokwendawo, kwaye sichonge iimpawu ezithile ngendawo sisebenzisa imodeli yemvumelwano.Iyunithi ye-endoscopy ibonakaliswe ngamanqanaba aphezulu e-undecane, i-dodecane, i-benzonitrile kunye ne-benzaldehyde.Iisampulu ezivela kwiSebe loPhando lweKlinikhi (eyaziwa nangokuthi iSebe loPhando lwesibindi) lubonise ngaphezulu kwe-alpha-pinene, i-disopropyl phthalate, kunye ne-3-carene.Umoya odibeneyo wegumbi lokusebenza ubonakaliswe ngumxholo ophezulu we-branched decane, i-branched dodecane, i-branched tridecane, i-propionic acid, i-2-methyl-, i-2-ethyl-3-hydroxyhexyl ether, i-toluene kunye ne-2 - ubukho be-crotonaldehyde.Ikliniki yezigulane ezingaphandle (i-Paterson Building) inomxholo ophezulu we-1-nonanol, i-vinyl lauryl ether, i-benzyl alcohol, i-ethanol, i-2-phenoxy, i-naphthalene, i-2-methoxy, i-isobutyl salicylate, i-tridecane, kunye ne-branched chain tridecane.Ekugqibeleni, umoya wangaphakathi oqokelelwe kwilabhoratri ye-mass spectrometry ubonise i-acetamide eninzi, i-2'2'2-trifluoro-N-methyl-, i-pyridine, i-furan, i-2-pentyl-, i-branched undecane, i-ethylbenzene, i-m-xylene, i-o-xylene, i-furfural. kunye ne-ethylanisate.Amanqanaba ahlukeneyo e-3-carene ayekhona kuzo zontlanu iziza, ecebisa ukuba le VOC yinto eqhelekileyo engcolisekileyo enamanqanaba aphezulu aqatshelweyo kwindawo yophononongo lweklinikhi.Uluhlu lwee-VOC ezivunyelweneyo zokwabelana ngesikhundla ngasinye zinokufumaneka kwiTheyibhile eyoNgezelelweyo 3. Ukongeza, uhlalutyo olungaguqukiyo lwenziwa kwiVOC nganye yomdla, kwaye zonke izikhundla zithelekiswe omnye komnye kusetyenziswa uvavanyo lweWilcoxon ngababini lulandelwa lulungiso lukaBenjamini-Hochberg. .Iiplani zebhloko ze-VOC nganye zichazwe kwi-Supplementary Figure 1. I-Curves e-spiratory volatile organic compound curves ibonakala ixhomekeke kwindawo, njengoko ibonwa kwi-PCA ilandelwa yi-PERMANOVA (p = 0.39) (Umfanekiso 3b). Ukongeza, iimodeli ze-PLS-DA ngababini zenziwa phakathi kwazo zonke iindawo ezahlukeneyo zeesampulu zokuphefumula nazo, kodwa akukho mahluko ubalulekileyo ichongiwe (p> 0.05). Ukongeza, iimodeli ze-PLS-DA ngababini zenziwa phakathi kwazo zonke iindawo ezahlukeneyo zeesampulu zokuphefumula nazo, kodwa akukho mahluko ubalulekileyo ichongiwe (p> 0.05). Кроме того, парные модели са та та та кже б с с с схавв веожжениениыыениениы нличичиччййййййй Неявно Не было (P> 0,05). Ukongeza, iimodeli ezidityanisiweyo ze-PLS-DA nazo zenziwa phakathi kwazo zonke iindawo ezahlukeneyo zesampulu zokuphefumula, kodwa akukho mahluko ubalulekileyo afunyenweyo (p> 0.05).此外，在呼吸樣本的所有不同位置之间也生成了成对PLS-DA 模型，但未发现显着差异(p > 0.05). PLS-DA 模型，但未发现显着差异(p > 0.05). Кроме того, парные модели PLS-DA также были сгенерированы между всеми различными местоположениями образцов дыхания, но суестозные > 0,05). Ukongeza, iimodeli ezidityanisiweyo ze-PLS-DA nazo zenziwa phakathi kwazo zonke iindawo ezahlukeneyo zesampulu zokuphefumula, kodwa akukho mahluko ubalulekileyo afunyenweyo (p> 0.05).
Utshintsho kumoya ongaphakathi ngaphakathi kodwa ungekho kumoya ophumileyo, ukuhanjiswa kwe-VOC kuyahluka ngokuxhomekeke kwindawo yesampulu, uhlalutyo olungagadwanga kusetyenziswa i-PCA lubonisa ukwahlukana phakathi kweesampulu zomoya wangaphakathi eziqokelelwe kwiindawo ezahlukeneyo kodwa zingahambelani neesampulu zomoya.Iinkwenkwezi zibonisa iicentroids zeqela.
Kolu phononongo, sihlalutye ukusasazwa kwee-VOC zomoya wangaphakathi kwiindawo ezintlanu eziqhelekileyo zokuphefumla iisampulu ukuze sifumane ukuqonda okungcono kwesiphumo samanqanaba angasemva e-VOC kuhlalutyo lokuphefumla.
Ukwahlulwa kweisampulu zomoya wangaphakathi kwabonwa kuzo zontlanu iindawo ezahlukeneyo.Ngaphandle kwe-3-carene, eyayikho kuzo zonke iindawo ezifundwayo, ukuhlukana kwakubangelwa ii-VOC ezahlukeneyo, ukunika indawo nganye umlingiswa othile.Kwinkalo yovavanyo lwe-endoscopy, ukuhlukana-ukwenza iikhompawundi eziguquguqukayo ze-organic ziyi-monoterpenes ezifana ne-beta-pinene kunye ne-alkanes ezifana ne-dodecane, i-undecane kunye ne-tridecane, ezifumaneka ngokuqhelekileyo kwiioli ezibalulekileyo ezisetyenziswa ngokuqhelekileyo kwiimveliso zokucoca 13. Ukuqwalasela i-endoscopic yokucoca rhoqo izixhobo, ezi VOCs zinokuba sisiphumo senkqubo yokucoca rhoqo yangaphakathi.Kwiilebhu zophando lweklinikhi, njengakwi-endoscopy, ukwahlukana ikakhulu kubangelwe kwi-monoterpenes efana ne-alpha-pinene, kodwa mhlawumbi nakwii-arhente zokucoca.Kwigumbi lokusebenza eliyinkimbinkimbi, isignesha ye-VOC iqulethwe ikakhulu i-alkanes ye-branched.Ezi khompawundi zinokufunyanwa kwizixhobo zotyando njengoko zityebile kwii-oyile kunye nezithambiso14.Kwimeko yokuhlinzwa, i-VOCs eqhelekileyo iquka uluhlu lwe-alcohols: i-1-nonanol, efumaneka kwi-oyile yemifuno kunye nemveliso yokucoca, kunye ne-benzyl alcohol, efumaneka kwi-perfumes kunye ne-anesthetics yendawo. yahluke kakhulu kunokulindelekileyo kwezinye iindawo njengoko le ikuphela kwendawo engeyiyo eyekliniki evavanyiweyo.Ngelixa ezinye i-monoterpenes zikhona, iqela elingakumbi leekhompawundi labelana ngale ndawo kunye nezinye iikhompawundi (2,2,2-trifluoro-N-methyl-acetamide, pyridine, branched undecane, 2-pentylfran, ethylbenzene, furfural, ethylanisate).), i-orthoxylene, i-meta-xylene, i-isopropanol kunye ne-3-carene), kuquka i-hydrocarbons enevumba elimnandi kunye ne-alcohol.Ezinye zezi VOCs zisenokuba zezasesibini kwiikhemikhali ezisetyenziswa kwilabhoratri, equlathe iinkqubo ezisixhenxe ze-mass spectrometry ezisebenza kwi-TD kunye neendlela zokutofa ulwelo.
Nge-PLS-DA, ukwahlula okuqinileyo kweesampulu zomoya wangaphakathi kunye nokuphefumula kwabonwa, okubangelwa yi-62 ye-113 efunyenweyo i-VOCs.Emoyeni wangaphakathi, ezi VOC zingaphandle kwaye ziquka i-diisopropyl phthalate, i-benzophenone, i-acetophenone kunye ne-benzyl alcohol, esetyenziswa ngokuqhelekileyo kwiiplastiki kunye neziqhumiso19,20,21,22 ezokugqibela zingafumaneka kwiimveliso zokucoca16.Iikhemikhali ezifunyenwe kumoya okhutshwayo zingumxube we-endogenous kunye ne-exogenous VOCs.I-Endogenous VOCs iqulethe ubukhulu becala i-alkanes ye-branched, eyi-byproducts ye-lipid peroxidation23, kunye ne-isoprene, i-byproduct ye-cholesterol synthesis24.Ii-VOC zangaphandle ziquka i-monoterpenes ezifana ne-beta-pinene kunye ne-D-limonene, enokuthi ilandelwe kwi-oyile ye-citrus ebalulekileyo (ekwasetyenziswa ngokubanzi kwiimveliso zokucoca) kunye nokugcinwa kokutya13,25.I-1-Propanol inokuba yinto engapheliyo, ebangelwa ukuchithwa kwe-amino acids, okanye i-exogenous, ekhoyo kwi-disinfectants26.Xa kuthelekiswa nokuphefumla umoya wangaphakathi, amanqanaba aphezulu ezinto eziphilayo eziguquguqukayo afunyanwa, ezinye zazo zichongiwe njengee-biomarkers zezifo ezinokwenzeka.I-Ethylbenzene ibonakaliswe njenge-biomarker enokubakho kwinani lezifo zokuphefumula, kubandakanywa nomhlaza wemiphunga, i-COPD27 kunye ne-pulmonary fibrosis28.Xa kuthelekiswa nezigulana ezingenawo umhlaza wemiphunga, amanqanaba e-N-dodecane kunye ne-xylene nawo afunyenwe kwindawo ephezulu kwizigulana ezinomhlaza wemiphunga29 kunye ne-metacymol kwizigulana ezine-ulcerative colitis30.Ke, nokuba iyantlukwano yomoya wangaphakathi ayichaphazeli iprofayile yokuphefumla iyonke, inokuchaphazela amanqanaba athile e-VOC, ngoko ke ukujonga umoya wangaphakathi wangaphakathi kusenokubaluleka.
Kwakhona kwakukho ukwahlukana phakathi kweesampuli zomoya wangaphakathi eziqokelelwe kusasa nasemva kwemini.Iimpawu eziphambili zeesampuli zasekuseni zi-alkanes ze-branched, ezihlala zifumaneka ngaphandle kweemveliso zokucoca kunye ne-wax31.Oku kunokucaciswa kukuba onke amagumbi amane ekliniki aqukiweyo kolu phononongo acocwa phambi kwesampulu yomoya wegumbi.Zonke iindawo zeklinikhi zihlulwe ngeeVOC ezahlukeneyo, ngoko ke ukwahlukana akunakubalelwa ekucoceni.Xa kuthelekiswa neesampulu zasekuseni, iisampulu zasemva kwemini zibonise amanqanaba aphezulu omxube wee-alcohol, ii-hydrocarbons, ii-esters, ii-ketones kunye ne-aldehydes.Zombini i-1-propanol kunye ne-phenol inokufumaneka kwi-disinfectants26,32 ekulindeleke ukuba inikwe ukucocwa rhoqo kwendawo yonke yekliniki yonke imini.Ukuphefumula kuqokelelwa kuphela kusasa.Oku kungenxa yezinye izinto ezininzi ezinokuchaphazela inqanaba lezinto eziphilayo eziguquguqukayo kwi-air exhaled emini, engenakulawulwa.Oku kubandakanya ukusetyenziswa kweziselo kunye nokutya33,34 kunye namaqondo ahlukeneyo okuzivocavoca35,36 ngaphambi kwesampuli yokuphefumula.
Uhlalutyo lwe-VOC luhlala luhamba phambili ekuphuhlisweni koxilongo olungena-invasive.Ukumiselwa komgangatho wesampulu kuhlala kungumngeni, kodwa uhlalutyo lwethu lubonise ngokucacileyo ukuba akukho mahluko ubalulekileyo phakathi kweesampulu zokuphefumula eziqokelelwe kwiindawo ezahlukeneyo.Kolu phononongo, sibonise ukuba umxholo weekhompawundi eziguquguqukayo ze-organic kumoya wangaphakathi wangaphakathi uxhomekeke kwindawo kunye nexesha losuku.Nangona kunjalo, iziphumo zethu zikwabonisa ukuba oku akuchaphazeli kakhulu ukuhanjiswa kwezinto eziphilayo eziguquguqukayo kwi-air exhaled, ebonisa ukuba isampuli yokuphefumula ingenziwa kwiindawo ezahlukeneyo ngaphandle kokuchaphazela kakhulu iziphumo.Ukhetho lunikezelwa ekubandakanyeni iisayithi ezininzi kunye nokuphinda kuphindwe ingqokelela yesampulu kwixesha elide.Ekugqibeleni, ukuhlukana komoya wangaphakathi kwiindawo ezahlukeneyo kunye nokungabikho kokuhlukana emoyeni ophumayo kubonisa ngokucacileyo ukuba indawo yesampula ayichaphazeli kakhulu ukubunjwa kokuphefumula komntu.Oku kuyakhuthaza uphando lohlalutyo lokuphefumula njengoko lususa into enokuthi ibhideke ekumiselweni komgangatho wokuqokelela idatha yokuphefumula.Nangona zonke iipateni zokuphefumla ezivela kwisifundo esinye zazisisithintelo kuphononongo lwethu, kunokunciphisa umahluko kwezinye izinto ezibhidayo eziphenjelelwa kukuziphatha komntu.Iiprojekthi zophando olulolunye sele zisetyenziswe ngempumelelo kwizifundo ezininzi37.Nangona kunjalo, uhlalutyo olongezelelweyo luyafuneka ukuze wenze izigqibo eziqinileyo.Isampulu yesiqhelo yomoya wangaphakathi isacetyiswa, kunye nesampulu yokuphefumula ukulawula iikhompawundi zangaphandle kunye nokuchonga ungcoliseko oluthile.Sincoma ukuphelisa utywala be-isopropyl ngenxa yobuninzi bayo kwiimveliso zokucoca, ngakumbi kwiindawo zempilo.Olu phononongo lwalulinganiselwe ngenani leesampuli zokuphefumula eziqokelelwe kwindawo nganye, kwaye umsebenzi owongezelelweyo uyafuneka ngenani elikhulu leesampuli zokuphefumula ukuqinisekisa ukuba ukubunjwa kokuphefumula komntu akuchaphazeli kakhulu umxholo apho iisampuli zifunyenwe.Ukongezelela, idatha yomswakama (RH) ayizange iqokelelwe, kwaye ngelixa sivuma ukuba ukungafani kwe-RH kunokuchaphazela ukuhanjiswa kwe-VOC, imingeni yenkqubo kwi-RH kunye nokuqokelela idatha ye-RH ibalulekile kwizifundo ezinkulu.
Ukuqukumbela, uphononongo lwethu lubonisa ukuba ii-VOCs kumoya ongaphakathi ngaphakathi ziyahluka ngendawo kunye nexesha, kodwa oku akubonakali kunjalo kwiisampulu zokuphefumula.Ngenxa yobungakanani besampulu encinci, akunakwenzeka ukwenza izigqibo eziqinisekileyo malunga nefuthe lomoya ongaphakathi ngaphakathi kwisampulu yokuphefumla kwaye uhlalutyo olongezelelweyo luyafuneka, ngoko kuyacetyiswa ukuba uthathe iisampulu zomoya wangaphakathi ngexesha lokuphefumla ukuze ukhangele naziphi na izinto ezinokuthi zingcoliseke, ii-VOCs.
Uvavanyo lwenzeka iintsuku ezili-10 zokusebenza ezilandelelanayo kwiSibhedlele iSt Mary's eLondon ngoFebruwari 2020. Suku ngalunye, iisampulu zomoya ezimbini kunye neesampulu zomoya zangaphakathi ezine zathathwa kwindawo nganye kwezi zintlanu, kwiisampulu ezingama-300 zizonke.Zonke iindlela zenziwa ngokuhambelana nezikhokelo kunye nemimiselo efanelekileyo.Iqondo lobushushu lazo zowuni zontlanu zesampulu zalawulwa kwi-25°C.
Iindawo ezintlanu zikhethelwe iisampulu zomoya wangaphakathi: I-Mass Spectrometry Instrumentation Laboratory, i-Surgery Ambulatory, Igumbi lokuSebenza, iNdawo yoVavanyo, iNdawo yoVavanyo lwe-Endoscopic, kunye neGumbi lokuFunda leKlinikhi.Ummandla ngamnye wakhethwa ngenxa yokuba iqela lethu lophando lihlala libasebenzisa ukugaya abathathi-nxaxheba ukuze bahlalutye umoya.
Umoya wegumbi wathathwa kwityhubhu ye-Tenax TA/Carbograph egqunywe nge-thermal desorption (TD) (Markes International Ltd, Llantrisan, UK) nge-250 ml/min imizuzu emi-2 kusetyenziswa impompo yovavanyo yomoya evela kwa-SKC Ltd., Ubunzima bubonke Faka i-500 ml ye umoya wegumbi elingqongileyo kwityhubhu nganye yeTD.Iityhubhu zaye zatywinwa ngeminqwazi yobhedu ukuze zithuthwe zibuyele kwilabhoratri ye-mass spectrometry.Iisampulu zomoya wangaphakathi zathathwa ngokutshintshana kwindawo nganye yonke imihla ukususela ngo-9:00 ukuya ku-11:00 kwaye kwakhona ukususela ngo-15:00 ukuya ku-17:00.Iisampulu zithathwe ngokuphindwe kabini.
Iisampulu zokuphefumula zaqokelelwa kwizifundo zomntu ngamnye eziphantsi kwesampulu yomoya wangaphakathi. Inkqubo yokuphefumula isampuli yenziwa ngokwemigaqo evunyiweyo yi-NHS Health Research Authority-London-Camden & Kings Cross Research Ethics Committee (reference 14 / LO / 1136). Inkqubo yokuphefumula isampuli yenziwa ngokwemigaqo evunyiweyo yi-NHS Health Research Authority-London-Camden & Kings Cross Research Ethics Committee (reference 14 / LO / 1136). Процесс отбора проб дыхания проводился в соответствии с протоколом, одобренным Управлением медицинских исследование NHS — Iincwadi zeNHS den & Kings Cross (ссылка 14/LO/1136). Inkqubo yokuphefumula isampuli yenziwa ngokuhambelana neprotocol evunyiweyo yi-NHS Medical Research Authority - London - Camden & Kings Cross Research Ethics Committee (Ref. 14 / LO / 1136).Inkqubo yesampulu yokuphefumula yenziwa ngokuhambelana nemigaqo evunyiweyo yi-NHS-London-Camden Medical Research Agency kunye neKing's Cross Research Ethics Committee (ref 14/LO/1136).Umphandi unike imvume ebhaliweyo enolwazi.Ngeenjongo zesiqhelo, abaphandi bebengakhange batye okanye basele ukusukela ezinzulwini zobusuku bobusuku obudlulileyo.Ukuphefumula kwaqokelelwa kusetyenziswa i-1000 ml ye-Nalophan™ eyenziwe ngokwezifiso (i-PET polyethylene terephthalate) isikhwama esilahlayo kunye nesirinji ye-polypropylene esetyenziswa njengomlomo otywiniweyo, njengoko kuchazwe ngaphambili nguBelluomo et al.I-Nalofan ibonakaliswe njengeyona ndlela ibalaseleyo yokugcina ukuphefumula ngenxa yokungabikho kwayo kunye nokukwazi ukubonelela ngokuzinza kwekhompawundi ukuya kwiiyure ze-12 ze-38.Ukuhlala kule ndawo ubuncinane imizuzu eyi-10, umhloli ukhupha kwisikhwama sesampuli ngexesha lokuphefumula okuqhelekileyo.Emva kokuzalisa umthamo omkhulu, isikhwama sivalwa nge-syringe plunger.Njengesampulu yomoya yangaphakathi, sebenzisa i-SKC Ltd. impompo yesampuli yomoya imizuzu eli-10 ukutsala umoya kwibhegi ngetyhubhu ye-TD: qhagamshela inaliti enkulu edayamitha ngaphandle kokucoca kwimpompo yomoya kwelinye icala letyhubhu yeTD ngeplastiki. iityhubhu kunye ne-SKC.I-acupuncture isikhwama kunye ne-inhale breaths kwizinga le-250 ml / min ngokusebenzisa ityhubhu nganye ye-TD kwi-2 min, ukulayisha i-500 ml yokuphefumula kwi-tube nganye ye-TD.Iisampulu zaphinda zaqokelelwa ngokuphindwa ukuze kuncitshiswe ukwahluka kwesampulu.Ukuphefumula kuqokelelwa kusasa kuphela.
Iibhubhu ze-TD zahlanjululwa kusetyenziswa i-TC-20 TD tube conditioner (Markes International Ltd, Llantrisant, UK) imizuzu engama-40 kwi-330 ° C kunye nokuhamba kwe-nitrogen ye-50 ml / min.Zonke iisampuli zahlalutywa kwiiyure ezingama-48 zokuqokelelwa kusetyenziswa i-GC-TOF-MS.I-Agilent Technologies 7890A GC idityaniswe ne-TD100-xr i-thermal desorption setup kunye ne-BenchTOF Select MS (Markes International Ltd, Llantrisan, UK).I-tube ye-TD yayiqale yagqitywa kwi-1 ngomzuzu kwinqanaba lokuhamba kwe-50 ml / min.I-Desorption yokuqala yenziwa kwi-250 ° C ngemizuzu emi-5 kunye nokuhamba kwe-helium ye-50 ml / min ukuya kwi-VOCs yokulahla i-VOCs kwi-trap ebandayo (i-Material Emissions, i-Markes International, i-Llantrisant, i-UK) kwimodi yokwahlukana (1:10) kwi-25 °C.I-cold trap (yesibini) i-desorption yenziwa kwi-250 ° C (kunye nokufudumala kwe-ballistic 60 ° C / s) kwi-3 min kwi-He flow rate ye-5.7 ml / min, kunye nokushisa kwendlela yokuhamba kwi-GC yayiqhuma ngokuqhubekayo.ukuya kuthi ga kwi-200 ° С.Ikholomu yayiyikholomu ye-Mega WAX-HT (20 m× 0.18 mm × 0.18 μm, Chromalytic, Hampshire, USA).Izinga lokuhamba kwekholomu libekwe kwi-0.7 ml / min.Ukushisa kwe-oven kuqala kubekwe kwi-35 ° C. kwimizuzu ye-1.9, emva koko iphakanyiswe kwi-240 ° C. (20 ° C./min, ibambe imizuzu emi-2).Umgca wothumelo lwe-MS wagcinwa kwi-260 ° C kunye nomthombo we-ion (impembelelo ye-electron ye-70 eV) igcinwe kwi-260 ° C.I-MS analyzer yayimiselwe ukurekhoda ukusuka kwi-30 ukuya kwi-597 m / s.I-Desorption kwi-trap ebandayo (akukho ityhubhu ye-TD) kunye ne-desorption kwi-tube ye-TD ecocekileyo ecocekileyo yenziwa ekuqaleni nasekupheleni kwe-assay nganye yokuvavanya ukuqinisekisa ukuba akukho miphumo ye-carryover.Uhlalutyo olufanayo olungenanto lwenziwa ngokukhawuleza ngaphambi nangemva nje kokuchithwa kweesampuli zokuphefumula ukuqinisekisa ukuba iisampulu zinokuhlalutywa ngokuqhubekayo ngaphandle kokulungelelanisa i-TD.
Emva kokuhlolwa okubonakalayo kweechromatograms, iifayile zedatha eluhlaza zahlalutywa kusetyenziswa iChromspace® (Sepsolve Analytical Ltd.).Iindidi zomdla zichongiwe ukusuka kummeli wokuphefumula kunye neesampuli zomoya wegumbi.Isichasiselo esisekwe kwi-VOC mass spectrum kunye nesalathiso sokugcinwa kusetyenziswa i-NIST 2017 ithala leencwadi le-massspectrum. Izalathiso zokugcina zibalwe ngokuhlalutya umxube we-alkane (nC8-nC40, 500 μg/mL kwi-dichloromethane, Merck, USA) 1 μL yatsibela kwiityhubhu zeTD ezinecondition ezintathu ngokusebenzisa isisombululo sokulinganisa ukulayishwa kwerigi kwaye ihlalutywe phantsi kweemeko ezifanayo zeTD-GC-MS. kwaye kuluhlu lwekhompawundi ekrwada, kuphela ezo zinento ehambelanayo ebuyela umva> 800 zagcinwa ukuze zihlalutywe. Izalathiso zokugcina zibalwe ngokuhlalutya umxube we-alkane (nC8-nC40, 500 μg/mL kwi-dichloromethane, Merck, USA) 1 μL yatsibela kwiityhubhu zeTD ezinecondition ezintathu ngokusebenzisa isisombululo sokulinganisa ukulayishwa kwerigi kwaye ihlalutywe phantsi kweemeko ezifanayo zeTD-GC-MS. kwaye kuluhlu lwekhompawundi ekrwada, kuphela ezo zinento ehambelanayo ebuyela umva> 800 zagcinwa ukuze zihlalutywe.Izalathiso zokugcina zibalwe ngokuhlalutya i-1 µl yomxube we-alkanes (nC8-nC40, 500 µg/ml kwi-dichloromethane, Merck, eU.SA) kwiityhubhu zeTD ezinecondition ezintathu kusetyenziswa iyunithi yokulayishwa kwesisombululo solungelelaniso kwaye ihlalutywe phantsi kwe-TD-GC-MS efanayo. iimeko.kunye ne-isходного списка соединений для анализа были оставлены только соединения с коэфффициентом обратного совпадения > 800. kunye noluhlu lwangaphambili lwee-compounds, kuphela iikhompawundi ezine-coefficient ye-reverse match> 800 zigcinwe ukuhlalutya.通过分析烷烃混合物（nC8-nC40，500 μg/mL 在二氯甲烷中，Merck，USA)将1 μL 加标到三个调节过的TD 管上，并在相同的TD-GC-MS 条件下进行分析并且从原始化合物列表中，仅保留反向匹配因子> 800的化合物行。通过 分析 烷烃 （nc8-nc40，500 μg/ml 在 中， , merck , USA） 保留 指数调节 过 的 管 , 并 在 在 在在 tema tema tema tema tema . . . . .Izinkomba zokugcinwa zibalwe ngokuhlalutya umxube we-alkanes (nC8-nC40, 500 μg / ml kwi-dichloromethane, i-Merck, eU.SA), i-1 μl yongezwa kwiibhubhu ze-TD ezine-conditioned ngokulinganisa umlayishi wesisombululo kwaye wongezwa apho.3.3 . eyenziwa phantsi kweemeko ezifanayo ze-TD-GC-MS kunye noluhlu lwe-compound yasekuqaleni, kuphela i-compounds ene-inverse fit factor> 800 igcinwe ukuhlalutya.Ioksijini, iargon, icarbon dioxide kunye neesiloxanes nazo ziyasuswa. Ekugqibeleni, nayiphi na i-compounds ene-signal ukuya kwi-noise ratio <3 nayo yayingabandakanywa. Ekugqibeleni, nayiphi na i-compounds ene-signal ukuya kwi-noise ratio <3 nayo yayingabandakanywa. Наконец, любые соединения с отношением сигнал/шум <3 также были исключены. Ekugqibeleni, nayiphi na i-compounds ene-signal-to-noise ratio <3 nayo yayingabandakanywa.最后，还排除了信噪比< 3 的任何化合物。最后，还排除了信噪比< 3 的任何化合物。 Наконец, любые соединения с отношением сигнал/шум <3 также были исключены. Ekugqibeleni, nayiphi na i-compounds ene-signal-to-noise ratio <3 nayo yayingabandakanywa.Ubuninzi obunxulumeneyo bekhompawundi nganye bukhutshwe kuzo zonke iifayile zedatha kusetyenziswa uluhlu oluhlanganisiweyo olunesiphumo.Xa kuthelekiswa ne-NIST 2017, iikhompawundi ze-117 zichongiwe kwiisampuli zokuphefumula.Ukuchongwa kwenziwa kusetyenziswa isoftware yeMATLAB R2018b (uguqulelo 9.5) kunye neGavin Beta 3.0.Emva kovavanyo olongezelelweyo lwedatha, i-4 i-compounds engaphezulu yayingabandakanywa ngokuhlola okubonakalayo kweechromatograms, ishiya i-113 i-compounds ukuba ifakwe kuhlalutyo olulandelayo.Ubuninzi bezi khompawundi zafunyanwa kuzo zonke iisampulu ezingama-294 eziye zalungiswa ngempumelelo.Iisampulu ezintandathu zasuswa ngenxa yomgangatho ophantsi wedatha (iityhubhu zeTD ezivuzayo).Kwiiseti zedatha ezisele, ulungelelwaniso lwe-Pearson-side lubalwe phakathi kwe-113 VOCs kwiisampuli zokulinganisa ngokuphindaphindiweyo ukuvavanya ukuveliswa kwakhona.I-coefficient yokulungelelanisa yayiyi-0.990 ± 0.016, kwaye ixabiso le-p laliyi-2.00 × 10-46 ± 2.41 × 10-45 (i-arithmetic ithetha ukuphambuka okusemgangathweni).
Lonke uhlalutyo lwamanani lwenziwa kwi-R version 4.0.2 (R Foundation for Statistical Computing, Vienna, Austria).Idatha kunye nekhowudi esetyenziselwa ukuhlalutya kunye nokuvelisa idatha ifumaneka esidlangalaleni kwi-GitHub (https://github.com/simonezuffa/Manuscript_Breath).Iincopho ezidityanisiweyo zaqala zatshintshwa zelog zaza zalungiswa kusetyenziswa uhlengahlengiso olupheleleyo lwendawo.Iisampulu ezinemilinganiselo ephindaphindiweyo zasongwa zaya kutsho kwixabiso eliphakathi.Iiphakheji ze-"ropls" kunye ne-"mixOmics" zisetyenziselwa ukudala iimodeli ze-PCA ezingajongwanga kunye nemizekelo ye-PLS-DA egadiweyo.I-PCA ikuvumela ukuba uchonge iisampulu ezili-9.Isampulu yokuphefumula ephambili yadityaniswa kunye nesampulu yomoya yegumbi kwaye ke yathathwa njengetyhubhu engenanto ngenxa yempazamo yesampulu.Iisampulu ezi-8 eziseleyo ziisampuli zomoya zegumbi eziqukethe i-1,1'-biphenyl, i-3-methyl.Uvavanyo olongezelelweyo lubonise ukuba zonke iisampuli ze-8 zinemveliso ephantsi kakhulu ye-VOC xa kuthelekiswa nezinye iisampuli, ezibonisa ukuba oku kukhutshwa kubangelwa yimpazamo yomntu ekulayisheni iibhubhu.Ukwahlulwa kwendawo kwavavanywa kwi-PCA kusetyenziswa i-PERMANOVA kwiphakheji ye-vegan.I-PERMANOVA ikuvumela ukuba uchonge ulwahlulo lwamaqela asekelwe kwi-centroids.Le ndlela isetyenziswe ngaphambili kwizifundo ezifanayo ze-metabolomic39,40,41.Iphakheji ye-ropls isetyenziselwa ukuvavanya ukubaluleka kweemodeli ze-PLS-DA usebenzisa i-random-fold-fold cross-validation kunye ne-999 permutations. Iikhompawundi ezinokubaluleka kokubaluleka okuguquguqukayo (VIP) amanqaku> i-1 ithathwa njengefanelekileyo kuhlelo kwaye igcinwe njengento ebalulekileyo. Iikhompawundi ezinokubaluleka kokubaluleka okuguquguqukayo (VIP) amanqaku> i-1 ithathwa njengefanelekileyo kuhlelo kwaye igcinwe njengento ebalulekileyo. Соединения с показателем проекции переменной важности (VIP) > 1 считались подходящими для классификации и сохранялись как значимые. I-Compounds nge-variable value projection score (VIP)> I-1 ithathwa njengento efanelekileyo yokuhlelwa kwaye igcinwe njengento ebalulekileyo.具有可变重要性投影(VIP) 分数> 1 的化合物被认為与分类相关并保留為显着.具有可变重要性投影(VIP) 分数> 1 Соединения с оценкой переменной важности (VIP) > 1 считались подходящими для классификации и оставались значимыми. Iikhompawundi ezinamanqaku okubaluleka okuguquguqukayo (VIP)> I-1 ithathwa njengento efanelekileyo yokuhlelwa kwaye yahlala ibalulekile.Imithwalo esuka kwimodeli ye-PLS-DA nayo yacatshulwa ukumisela igalelo leqela.Ii-VOC zendawo ethile zimiselwa ngokusekelwe kwimvumelwano yeemodeli ezidityanisiweyo ze-PLS-DA. Ukwenza njalo, zonke iindawo iiprofayili ze-VOCs zavavanywa ngokuchaseneyo kwaye ukuba i-VOC ene-VIP> 1 yayihlala ibalulekile kwiimodeli kwaye ibonakaliswe kwindawo enye, yaze yaqwalaselwa indawo ethile. Ukwenza njalo, zonke iindawo iiprofayili ze-VOCs zavavanywa ngokuchaseneyo kwaye ukuba i-VOC ene-VIP> 1 yayihlala ibalulekile kwiimodeli kwaye ibonakaliswe kwindawo enye, yaze yaqwalaselwa indawo ethile. Для этого профили ЛОС всех местоположений были проверены друг против друга, и если ЛОС с VIP> 1 у же месту, тогда он считался специфичным для местоположения. Ukwenza oku, iiprofayili ze-VOC zazo zonke iindawo zavavanywa ngokuchasene nomnye, kwaye ukuba i-VOC ene-VIP> 1 yayihlala ibalulekile kwiimodeli kwaye ibhekiswe kwindawo efanayo, ngoko yayithathwa njengeyona ndawo.為此，对所有位置的VOC 配置文件进行了相互测试，如果VIP > 1的VOC 在模型始终显着并归着并归给公美光终显着并归着并归定位置。为此 , 容所有的的 voc 配置 文件 了相互 测试 ， 如果 vip> 1 的 voc 在 中 始终 显着 并 归给 一特定。。。 位置 位置 位置 位置 位置 位置 位置位置 位置С этой целью профили ЛОС во всех местоположениях были сопоставлены друг с другом, ЛОС с VIP> 1 нно значимым в модели и относился к одному и тому же местоположению. Kule njongo, iiprofayili ze-VOC kuzo zonke iindawo zifaniswa kunye, kwaye i-VOC ene-VIP> i-1 ithathwa njengoxhomekeke kwindawo ukuba yayihlala ibalulekile kwimodeli kwaye ibhekiswe kwindawo efanayo.Ukuthelekisa umoya kunye neesampulu zomoya wangaphakathi zenziwa kuphela kwiisampuli ezithathwe kusasa, kuba akukho sampuli zokuphefumula ezithathwe emva kwemini.Uvavanyo lweWilcoxon lwalusetyenziselwa uhlalutyo olungaguqukiyo, kwaye izinga lokufumanisa ubuxoki libalwe kusetyenziswa ukulungiswa kweBenjamin-Hochberg.
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Ixesha lokuposa: Sep-28-2022