Raka'a
1. Gabatarwa zuwa Haƙiƙa na Artificial a Chemistry: Matsayi, Iyakoki, Tabbatarwa da Da'a 2. Wakilin Kwayoyin Halitta da Tsarin Sinadarai: Tabbatarwa tare da SMILES, InChi da RDKit 3. Hasashen amsawa da injina: Samfur, yanayi da Hasashen Hasashen Mummuna 4. Taimakon Fassarar Bakan: NMR, IR da Mass Spectrometry 5. Bita na wallafe-wallafe da Tsare-tsaren Haɗa: Tushen, Tsari da Taswirar Hanya 6. Binciken Bayanai na Chemical da Python: pandas, Stoichiometry da Calibration 7. Hasashen Dukiyar Kwayoyin Halitta da QSAR: Ƙaddamarwa, pKa da Iyakan Model 8. Takardun dakin gwaje-gwaje: Littafin Bayanin Gwaji, ELN da Maimaituwa 9. Ƙimar Tsaro da Haɗari: GHS, SDS da Iyaka na Hankali na Artificial 10. Tabbatarwa, Hallucination, da Mutuncin Kimiyya 11. Dan Adam a Gwaji: Da'a, Keɓantawa, Nauyi da Ƙarshe-zuwa Ƙarshen Aiki
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Taimakon Fassarar Bakan: NMR, IR da Mass Spectrometry

Riba:

  • Ikon fahimtar abin da NMR, IR da MS ke nunawa da kuma amfani da hankali na wucin gadi azaman mai gwajin hasashe dangane da tsarin da ake tsammani.
  • Ikon duba daidaiton ɗawainiya ta hanyar samar da cikakkun bayanai kamar haɗin kai, rarrabuwa, warwarewa da ppm kofa.
  • Ƙarfin fahimtar cewa aikin ƙarshe na tsari ya ta'allaka ne da masanin ilmin sinadarai da ke nazarin bakan gwaji kuma dole ne a yi amfani da dabaru da yawa tare.

Lokacin da kuka haɗa wani fili, ainihin tambayar ita ce: "Shin da gaske na sami kwayoyin da nake so?" Ana amsa wannan ta spectroscopy. Dabarun asali guda uku: NMR (yana karanta yanayin maganadisu na tsakiya kuma yana nuna unguwar atoms), IR (yana karanta girgizar bond a cikin kwayoyin halitta kuma yana nuna ƙungiyoyi masu aiki), da kuma ma'aunin spectrometry (MS) (yana nuna ƙima da rarrabuwar yanayin kwayoyin). AI shine mataimaki mai ƙarfi a cikin fassarar waɗannan bakan: ƙungiyoyin kololuwa, suna ba da shawarar ayyuka masu yiwuwa, bincika daidaito. Amma aikin ƙarshe na tsari shine masanin sinadarai wanda ke gani da kimanta bakan gwaji. A cikin wannan rukunin, za mu koyi amfani da AI a cikin fassarar bakan ta hanyar kulawa.

Abin da dabaru uku suka ce

  • 1H NMR: Yana nuna adadin atom ɗin hydrogen, maƙwabtansu (tsarin tsagewa), da yanayin sinadarai (ƙimar motsi, ppm). Misali, a ~ 7 ppm sigina suna nuna alamun hydrogens masu kamshi, a ~ 2 ppm rukunin acetyl singlet.
  • 13C NMR: Yana nuna kwarangwal na carbon; Carbonyl carbon yana bayyana a ~ 170-200 ppm.
  • IR: Yana nuna ƙungiyoyi masu aiki; ~ 1700 cm⁻¹ carbonyl (C=O), ~ 3300 cm⁻¹ mai watsa labarai O-H ko N-H.
  • MS: Molecular ion peak (M⁺) yana ba da nauyin kwayoyin halitta, rarrabuwa suna ba da alamun tsari. Babban ƙuduri MS (HRMS) yana tabbatar da dabarar kwayoyin halitta.

AI ya san madaidaicin jeri na waɗannan ƙimar da kyau. Don haka "Mene ne zai iya zama 1710 cm⁻¹?" Yana amsa tambayar da dogaro. Inda yake da rauni shine wajen yin ayyuka ba tare da ganin cikakkun bayanai na ainihin bakan gwaji ba (kololuwar sama, alamun ƙazanta).

Alamomi: Ba da bakan ga AI tare a matsayin "raw bayanai + tsarin da ake tsammani" kuma tambaya "shin wannan bayanan ya yi daidai da wannan tsarin?" tambaya. Yin amfani da AI azaman mai gwajin hasashe yana tambaya "wane fili wannan bakan?" Ya fi dogaro fiye da tambaya daga karce.

Mataki-mataki: Fassarar Spectrum tare da AI

  1. Ba da tsarin da ake tsammani: Ba da MURMUSHI na mahallin da kuka haɗa. Bari AI ta gaya muku abin da za ku fara tsammani.
  2. Fitar da ɗanyen bayanai: Shigar da jerin kololuwa (canzawar NMR, haɗin kai, rarrabuwa; Ƙungiyoyin IR; ƙimar MS m/z) a cikin tsari.
  3. Yi tambayar daidaito: "Shin waɗannan bayanan sun yi daidai da tsarin da ake sa ran? Wane kololuwa yayi daidai da wace zarra?"
  4. Nemo giɓi: "Shin akwai kololuwar da ake sa ran amma ba a gani ba? Akwai kololuwar da ba zato ba tsammani (ƙazanta)?"
  5. Gwajin madadin: Idan akwai rashin daidaituwa, "wane tsari ne ya fi dacewa da bayanin wannan bayanan?"
  6. Shawarar ɗan adam: Kuna tabbatar da aikin ƙarshe ta hanyar nazarin bakan gwaji.

Samfura huɗu masu kwafi

1) Tabbatar da daidaito na 1H NMR:

Abubuwan da ake tsammani: 4-methoxyacetophenone (SMILES: COc1ccc (cc1) C (C) = O) .1H NMR (CDCl3) jerin kololuwa: - 7.93 ppm (2H, d) - 6.93 ppm (2H, d) - 3.87 ppm (3H, s) - 2.56 ppm rukunin hydrogen ata.2) Shin jimlar lambar H da haɗin kai daidai ne?3) Shin akwai wasu kololuwar ɓacewa / ba zato ba tsammani? Shawarar ƙarshe ita ce tawa; Ba da daidaiton binciken ku.

2) Rukunin aikin IR:

IR (cm ^-1) maɗaukaki masu mahimmanci: 1675, 1600, 1258, 2840. Ginin da ake sa ran ya ƙunshi ketone aromatic da ƙungiyar methoxy. Aiki: Sanya kowace ƙungiya zuwa yuwuwar haɗin gwiwa/ƙungiyar. Bayyana dalilin da ya sa 1675 cm^-1 kuma ba 1715 ba (tasirin haɗuwa?).

3) Tabbatar da tsarin MS:

[M+H]+ = 151.0754 wanda aka auna ta HRMS. Abubuwan da ake tsammani: 4-methoxyacetophenone (C9H10O2). Aiki: Ƙirƙirar yawan ka'idar [M+H]+ don C9H10O2, nemo bambanci a ppm tare da wanda aka auna, sharhi idan ya daidaita. Lura: Zan kuma duba ainihin talakawan monoisotopic.

4) Multi-technique hadawa:

Bayanan guda uku masu zuwa suna cikin fili: - IR: fadi 3300 cm^-1, 1710 cm^-1.- 1H NMR: 12 ppm wide 1H, 2.4 ppm 2H t, ...- MS: M+ = 88. Aiki: Yi la'akari da waɗannan bayanai guda uku tare kuma bayar da shawarar tsarin da zai yiwu. Rubuta daban wanda fasalin tsarin kowace shaida ke goyan bayan. Jera madadin tsarin kuma bayyana dalilin da yasa kuka kawar da su.

Rauni mai ƙarfi / Ƙarfi mai ƙarfi

Rauni:

Menene wannan NMR? Akwai kololuwa a 7.9 da 3.9 ppm.

Babu mahallin (mai narkewa, hadewa, tsagewa, tsarin da ake tsammani). AI ba da gangan ya annabta fili ba.

Mai ƙarfi:

Abubuwan da ake tsammani: asalin anisole. 1H NMR (CDCl3): 7.93 (2H, d), 6.93 (2H, d), 3.87 (3H, s), 2.56 (3H, s). Aiki: Duba daidaiton kololuwa tare da wannan tsarin, jefar da kowane kololuwa, bayar da shawarar madadin tsarin idan akwai rashin daidaituwa.

Bambanci: tsarin da ake sa ran, cikakken jerin kololuwa (haɗin kai + cleavage + sauran ƙarfi) da aiki mai daidaituwa. AI yanzu yana gwada hasashe, baya yin tsinkaya.

Kwatanta dabaru

fasaha

Me ya nuna

Shin tallafin AI yana da ƙarfi?

wurin tabbatarwa

1H NMR

Lambar H, unguwa, muhalli

Ƙarfi (ayyukan aiki, haɗin kai)

Jimlar haɗin kai = adadin kwayoyin H

13C NMR

carbon kwarangwal

Ƙarfi (tsakanin zamewa)

Dole ne adadin carbons yayi daidai

IR

Ƙungiyoyin aiki

Ƙarfi (ayyukan band)

Carbonyl, OH/NH makada

MS/HRMS

Mass, dabara

Matsakaici-ƙarfi (ƙididdigar ƙididdiga)

Masanin ilimin lissafi a ppm

kananan lokuta

Case 1 - Cikakkar kamawa kololuwa. Wani dalibi ya duba 1H NMR na samfurin sa tare da AI. YZ ya lura cewa kololuwar OH wanda yakamata ya kasance a cikin tsarin da ake tsammani baya cikin jerin kuma ya ce "zai iya zama proton wanda ke musayar ko samfurin ba daidai bane." Dalibi ya yi gwajin girgiza D2O, hakika OH yana nan amma ya mamaye shi. Gargadin "bacewar kololuwa" na AI ya sa a yi tambayar da ta dace.

Case 2 - Gyaran aikin da ba daidai ba. YZ da farko an ba da singlet a 2.1 ppm zuwa methyl ketone; amma haɗin kai ya kasance 2H maimakon 3H. Mai amfani ya bayyana wannan, AI ta sabunta aikin zuwa ƙungiyar CH2. Darasi: bayyana haɗin kai ga AI, ko zai jefa shi kuskure.

Case 3 - Kuskuren HRMS ppm. An sa ran fili C10H12O2 ([M+H]+ ka'idar 165.0910). An auna 165.0912; bambanci 1.2 ppm yana karɓa (<5 ppm). AI ta yi wannan lissafin, amma mai amfani kuma ya duba talakawan monoisotopic tare da kayan aiki mai zaman kansa; dabi'u sun mamaye. Darasi: Yi ingantaccen tsarin MS tare da ppm, kar a ce "kusa" da ido.

Kuskuren gama gari

  • Tambaya ba tare da bada tsarin da ake tsammani ba. Tilasta AI don tsammani daga karce yana ƙara yawan kuskure; Gwada hasashen.
  • Tsallake haɗewa / tsagewa. Idan ba tare da wannan bayanin a cikin NMR ba, aiki ba abin dogaro bane.
  • Mantawa kololuwar ƙarfi. Sanya siginoni masu ƙarfi kamar CDCl3 ~ 7.26 ppm, DMSO ~ 2.50 ppm zuwa fili.
  • Yin watsi da tsarin isotope a cikin MS. A cikin mahadi masu ɗauke da chlorine/bromine, tsarin M+2 yana ba da bayani game da tsarin.
  • Dogaro da fasaha guda ɗaya. Yin la'akari da NMR, IR, da MS tare yana da ƙarfi sosai fiye da dogaro da ko dai su kaɗai.
  • Don amincewa da bakan gwaji ba tare da ganin sa ba. AI yana fassara jerin kololuwa; Dole ne mutum ya kalli ainihin bakan don cikakkun bayanai kamar su zoba, ƙazanta, da sauransu.
Hankali: Kawai saboda AI ​​ya ce "daidai" a cikin fassarar bakan ba yana nufin cewa tsarin daidai yake ba; kawai yana nufin "wannan bayanan baya kawar da wannan tsarin". Madaidaicin aiki yana buƙatar fasaha da yawa da kuma hukuncin ɗan adam.

A takaice

  • NMR yana nuna unguwa, IR yana nuna ƙungiyar aiki, MS yana nuna taro / tsari; Suna da ƙarfi idan aka yi amfani da su tare.
  • Yi amfani da AI azaman gwajin hasashe: ba da tsarin da ake tsammani + ɗanyen bayanai kuma nemi daidaito.
  • Shigar da cikakkun bayanai kamar haɗin kai, tsagawa, ƙarfi da bakin ppm.
  • Yi ingantaccen dabarar HRMS tare da madaidaicin ppm na lamba; Kar a manta da tsarin isotope na MS.
  • Aikin tsari na ƙarshe ya kasance ga masanin sinadarai da ke bincika bakan gwaji.

Aikin aikace-aikace

Sami ainihin bayanan NMR, IR, da MS na wani fili da kuka haɗa (ko aka dawo dasu daga labarin adabi). Ka ba AI SMILES da farko kuma ka tambayi "menene zan yi tsammani?" ', sannan a ba da danyen bayanan kuma a duba daidaito. Yi ƙoƙarin nemo daidai daidai kuma ɗaya kuskure / bai cika aiki na AI a cikin kowace dabara. Yi ƙididdige ƙa'idar da auna bambancin taro a ppm don HRMS. Shirya sakamakon binciken a cikin tebur.

jerin abubuwan dubawa

  • [ ] Na san abin da NMR, IR da MS ke nunawa.
  • [] Ina ba da tsarin da ake tsammani ga AI kuma gwada hasashen.
  • [ ] Na shigar da haɗin kai, rarrabuwa, ƙarfi da jerin kololuwa gaba ɗaya.
  • [ ] Na sanya tabbacin HRMS lamba tare da ppm bakin kofa.
  • [ ] Ina kimanta dabaru da yawa tare.
  • [ ] Na tabbatar da aikin ƙarshe ta hanyar nazarin bakan gwaji.
A baya Na gaba