CN104156573B - Chemical screening and deduplication method for penicillin compounds - Google Patents
Chemical screening and deduplication method for penicillin compounds Download PDFInfo
- Publication number
- CN104156573B CN104156573B CN201410362421.9A CN201410362421A CN104156573B CN 104156573 B CN104156573 B CN 104156573B CN 201410362421 A CN201410362421 A CN 201410362421A CN 104156573 B CN104156573 B CN 104156573B
- Authority
- CN
- China
- Prior art keywords
- under
- value
- compounds
- band
- sop
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Expired - Fee Related
Links
Landscapes
- Investigating Or Analysing Biological Materials (AREA)
- Measuring Or Testing Involving Enzymes Or Micro-Organisms (AREA)
Abstract
The invention provides a chemical screening and deduplication method for penicillin compounds. Under the SOP (standard operating procedure), a developed database of known penicillin compounds is established; unknown samples are developed under the SOP; maximum probabilities that the unknown samples contain all know compounds in the presence of developer is calculated; the smallest ones of the maximum probabilities that the unknown samples contain all known compounds under all development conditions is calculated; the smallest ones of the maximum probabilities are compared with a threshold respectively to judge whether or not the unknown samples contain the known compounds. The chemical screening and deduplication method has the advantages such that equipment and operations are simple, cost is the lowest, development time is short, inspection sensitivity is high, multichannel multidimensional detection is performed, offline operations can be discontinuous, derivatization is available, and the results are direct; deduplication qualitative identification is effective.
Description
Technical field
The invention belongs to natural drug separation screening deduplication technical field, more particularly to a kind of penicilline compounds
Learn screening deduplication method.
Background technology
Current natural drug innovation meets with bottleneck：Discovery rate is repeated up to 99.9%, deduplication is particularly important.LC-MS
The deduplication method good etc. prospect must be strongly professional by expensive instrument, often independently of specific Separation of Natural Products outside.
Thin-layer chromatography (Thin Layer Chromatography, TLC), is a kind of micro, quick also known as thin-layer chromatography
And simple chromatography, it has the advantage of column chromatography and paper chromatography concurrently, with equipment and it is simple to operate, spend it is minimum, launch when
Between it is short, sensitivity is high for inspection, multichannel multi-dimensions test, can discontinuous off-line operation, can derivatization, visual result the advantages of,
It is mainly used in micro-example quick separating and qualitative analysis.
The qualitative reference substances that must accompany of existing TCL, the solvents by two or more different compositions launch, Rf with compare
When product are consistent, just it can be assumed that the spot and reference substance are same compounds.These Qualitative Identification processes are still in empirical process
In, and the retinue frequent non-availability of reference substance, final Qualitative Identification effect is undesirable.
German HKI research institutes utilize TLC databases, the crude extract microbe-derived to 8000 to screen, therefrom sieve
259 compounds are isolated in choosing, wherein 129 is novel compound, but its rearrangement and database have no report.Do not having
In the case of thering is retinue to compare, if setting up certain standardization operation (SOP), in principle, often increase by one group of solvent or increase
A kind of derivatization detection method, is increased by the comparison information of some identifications, and solvent is more, and comparison information is more, identifies more accurate
Really.
The content of the invention
It is an object of the invention to provide a kind of penicilline compounds Chemical Screening deduplication method, it is intended to solve current
The undesirable problem of penicilline compounds deduplication Qualitative Identification effect.
The present invention is achieved in that a kind of penicilline compounds Chemical Screening deduplication method, comprises the following steps：
S1, under normalizing operation program SOP, set up the expanding data storehouse of known penicilline compounds, opened up under SOP
Open unknown sample；
Under solvent, then the maximum probability containing all known compounds calculates all exhibitions for S2, calculating unknown sample
Minimum maximum probability containing known compound under the conditions of opening；
S3, the minimum maximum probability is compared with threshold value respectively, judges whether to contain unknown compound.
Preferably, in step sl, it is known that penicillin (beta-lactam) compound is under normalizing operation program SOP operations
Launch, RfAnd its regularity of distribution is included：9 kinds of penicillin (beta-lactam), 13 kinds of solvents launch RfValue, wherein, every kind of penicillin
The R under different solvents (zkj)fValue, obeys N (Rf, 0.052) distribution, R under each solventfValue is separate.
Preferably, in step s 2, in step s 2, the minimum maximum probability calculating process bag of the known compound
Include step in detail below：
1) launch by various solvents under SOP, the R of record strip band number and each bandfValue；
2) each band of calculating TLC belongs to the probability of all known compounds respectively；
3) band for belonging to all known compound maximum probabilities is found out respectively, and records the most probable value；
4) repeat step 1), 2), calculate the band for belonging to all known compound maximum probabilities under all solvents launch,
And record the most probable value；
5) each solvent each known compound probability minimum value is taken respectively；
6) calculate and include all substances (X1, X2 ..., Xi ..., Xb) minimum (Min (g1), Min (g2) ..., Min
(gj) ..., Min (gb)) most probable value Minmax.
Compared to the shortcoming and defect with prior art, the invention has the advantages that：The present invention removes mould based on TLC
Plain compound is repeated, not only with equipment and it is simple to operate, spend that minimum, duration of run is short, inspection sensitivity is high, multichannel is more
Dimension detection, can discontinuous off-line operation, can derivatization, visual result the advantages of, and deduplication Qualitative Identification works well.
Brief description of the drawings
The step of Fig. 1 is penicilline compounds Chemical Screening deduplication one embodiment of method of the present invention flow chart；
Fig. 2 is going for the script represenation that penicilline compounds Chemical Screening deduplication method Matlab of the present invention writes
Repetitive process schematic diagram.
Specific embodiment
In order to make the purpose , technical scheme and advantage of the present invention be clearer, it is right below in conjunction with drawings and Examples
The present invention is further elaborated.It should be appreciated that the specific embodiments described herein are merely illustrative of the present invention, and
It is not used in the restriction present invention.
A kind of penicilline compounds Chemical Screening deduplication method, as shown in figure 1, comprising the following steps：
S1, under normalizing operation program SOP, set up the expanding data storehouse of known penicilline compounds, opened up under SOP
Open unknown sample
In step sl, database and SOP are set up, it is as shown in the table：
Table 1
The content according to table 1, known penicillin (beta-lactam) compound of research is grasped in normalizing operation program (SOP)
Make lower expansion, RfAnd its regularity of distribution, contain here：9 kinds of penicillin (beta-lactam), 13 kinds of solvents (zkj) launch RfValue,
Wherein, 1) every kind of penicillin R under different solvents (zkj)fValue, obeys N (Rf, 0.052) distribution；2) R under each solventf
Value is separate.The R of expansionfValue is as shown in table 2 below：
29 kinds of table, 13 kinds of penicillin (beta-lactam) solvent (zkj) launches RfStandard value
NaN represents no data (missing data).
Unknown sample, the data launched under SOP are as shown in table 3 below：
Table 3
Under solvent, then the maximum probability containing all known compounds calculates all exhibitions for S2, calculating unknown sample
Minimum maximum probability containing known compound under the conditions of opening
In step s 2, launch under SOP, calculate Min (max) probable value, 6 steps of specific calculating process point：
1) launch by various solvents under SOP, the Rf values of record strip band number and each band, such as certain sample is under SOP
Unrolling strips band Rf values be：
ZKJ1, c band:Rf11, Rf12 ..., Rf1m ... .Rfc
ZKJ2, d band:Rf21, Rf22 ..., Rf2n ... .Rfd
…
ZKJi, e band:Rfi1, Rfi2 ..., Rfio ... .Rfie
…
ZKJz, f band:Rfa1, Rfa2 ..., Rfap ... .Rfaf.
2) each band of calculating TLC belongs to the probability of all known compounds (by U inspections, in H0 assumed conditions respectively
Under, it is from the overall probability of known compound to calculate each band)：
Band 1 (Rf11) is belonging respectively to X1, X2 ..., Xj ... the probability of Xb is：G11, g12 .., g1j .., g1b the (the 2nd
Row)
Band 2 (Rf12) is belonging respectively to X1, X2 ..., Xj ... the probability of Xb is：G21, g22 .., g2j .., g2b the (the 3rd
Row)
…
Band m (Rf1m) is belonging respectively to X1, X2 ..., Xj ... the probability of Xb is：Gm1, gm2 .., gmj .., gmb the (the 5th
Row)
…
Band c (Rf1m) is belonging respectively to X1, X2 ..., Xj ... the probability of Xb is：Gc1, gc2 .., gcj .., gcb the (the 7th
Row)
3) band for belonging to all known compound maximum probabilities is found out respectively, and records the most probable value
Under solvent 1, every kind of material maximum probability is：Max (1) 1, Max (2) 1 ..., Max (j) 1, Max (b) 1 the (the 8th
Row), it is as shown in table 4 below：
Table 4
Similarly：
4) repeat 1), 2), calculate under all solvents launch and belong to the band of all known compound maximum probabilities, and remember
Record the most probable value
Under solvent 2, every kind of material maximum probability is：Max (1) 2, Max (2) 2 ..., Max (j) 2, Max (b) 2 the (the 3rd
Row)
…
ZKJi：Maxi (g1), Maxi (g2) ..., Maxi (gj) ..., Maxi (gb) (the 5th row)
…
ZKJz：Maxz (g1), Maxz (g2) ..., Maxz (gj) ..., Maxz (gb) (the 7th row)
5) each solvent each known compound probability minimum value (the 8th row) is taken respectively.
Comprising X1, minimum probability is Min (g1)；
Comprising X2, minimum probability is Min (g2)；
…
Comprising Xi, minimum probability is Min (gi)；
…
Comprising Xb, minimum probability is Min (gb)；
It is as shown in table 5 below：
Table 5
6) comprising all substances (X1, X2 ..., Xi ..., Xb) it is minimum (Min (g1), Min (g2) ..., Min (gj) ...,
Min (gb)) most probable value Minmax
In step 6) in, Max (Min (Maxij))=Max (Min (gj)).Whole calculating process was as shown in Fig. 2 calculated
Journey Matlab has write a shell script：In TLCdereplication_version0.2.m, Fig. 2,
According to above-mentioned steps, every kind of standard substance (penicillin) appearance is most general under calculating the every kind of solvent of unknown sample
Rate, it is as shown in table 6 below：
The 13 kinds of solvents (zkj) of certain sample of table 6 launch to contain 9 kinds of probability of penicillin (beta-lactam)
NaN represents no data (missing data).
S3, the minimum maximum probability is compared with threshold value respectively, judges whether to contain unknown compound
In step s3, minimax probability value of the judgement comprising all substances and threshold value compare, and judge whether
Noval chemical compound, as Max (Min (Maxij))：<Threshold value,<Threshold value noval chemical compound,>=threshold value is without noval chemical compound.
There is maximum probability and is followed successively by all solvents of comprehensive analysis, every kind of standard substance (penicillin)：1.0e-008*
(0.0000、0.0000、0.0001、0.0000、0.0000、0.1954、0.1954、0.1954、0.1954).All penicillin go out
Existing probability P<<0.05, therefore may contain new penicillin without known 9 kinds of penicillin in sample.
Presently preferred embodiments of the present invention is the foregoing is only, is not intended to limit the invention, it is all in essence of the invention
Any modification, equivalent and improvement made within god and principle etc., should be included within the scope of the present invention.
Claims (2)
1. a kind of penicilline compounds Chemical Screening deduplication method, it is characterised in that comprise the following steps：
S1, under normalizing operation program SOP, set up the expanding data storehouse of known penicilline compounds, launch not under SOP
Know sample；
Under solvent, then the maximum probability containing all known compounds calculates all unrolling strips for S2, calculating unknown sample
Minimum maximum probability containing known compound under part；
S3, the minimum maximum probability is compared with threshold value respectively, judges whether to contain unknown compound；
The minimum maximum probability calculating process of known compound includes step in detail below in the S2：
1) launch by various solvents under SOP, the R of record strip band number and each bandfValue；
2) each band of calculating TLC belongs to the probability of all known compounds respectively；
3) band for belonging to all known compound maximum probabilities is found out respectively, and records the most probable value；
4) repeat step 1), 2), calculate under all solvents launch and belong to the band of all known compound maximum probabilities, and remember
Record the most probable value；
5) each solvent each known compound probability minimum value is taken respectively；
6) calculate comprising the minimum most probable value of all substances.
2. penicilline compounds Chemical Screening deduplication method as claimed in claim 1, it is characterised in that in step S1
In, it is known that penicillin compound launches under normalizing operation program SOP operations, RfAnd its regularity of distribution is included：9 kinds of penicillin
13 kinds of solvents launch RfValue, wherein, every kind of penicillin R under different solventsfValue, obeys N (Rf, 0.052) distribution, each
R under solventfValue is separate.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201410362421.9A CN104156573B (en) | 2014-07-28 | 2014-07-28 | Chemical screening and deduplication method for penicillin compounds |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201410362421.9A CN104156573B (en) | 2014-07-28 | 2014-07-28 | Chemical screening and deduplication method for penicillin compounds |
Publications (2)
| Publication Number | Publication Date |
|---|---|
| CN104156573A CN104156573A (en) | 2014-11-19 |
| CN104156573B true CN104156573B (en) | 2017-05-24 |
Family
ID=51882071
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201410362421.9A Expired - Fee Related CN104156573B (en) | 2014-07-28 | 2014-07-28 | Chemical screening and deduplication method for penicillin compounds |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN104156573B (en) |
Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN101338278A (en) * | 2008-08-07 | 2009-01-07 | 王立臣 | Standard operation method for producing Cordycepsmilitaris of Chinese medicine |
| CN103364519A (en) * | 2012-03-31 | 2013-10-23 | 上海中医药大学 | Screening method for xanthine oxidase inhibitor and/or superoxide anion scavenging agent |
-
2014
- 2014-07-28 CN CN201410362421.9A patent/CN104156573B/en not_active Expired - Fee Related
Patent Citations (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN101338278A (en) * | 2008-08-07 | 2009-01-07 | 王立臣 | Standard operation method for producing Cordycepsmilitaris of Chinese medicine |
| CN103364519A (en) * | 2012-03-31 | 2013-10-23 | 上海中医药大学 | Screening method for xanthine oxidase inhibitor and/or superoxide anion scavenging agent |
Non-Patent Citations (3)
| Title |
|---|
| 新农药创制及其生物活性筛选研究进展;张宗俭;《农药》;20040229;第43卷(第2期);第49-52页 * |
| 药物高通量亲合色谱筛选中定性定量模型的建立;刘白玲等;《中国科学院研究生院学报》;20060131;第23卷(第1期);第31-38页 * |
| 隔山香药效物质基础及其复方大孔吸附树脂精制工艺"谱效结合"的评价研究;张军;《中国博士学位论文全文数据库医药卫生科技辑》;20080915(第09期);论文摘要、第34-36页 * |
Also Published As
| Publication number | Publication date |
|---|---|
| CN104156573A (en) | 2014-11-19 |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Beccaria et al. | Preliminary investigation of human exhaled breath for tuberculosis diagnosis by multidimensional gas chromatography–Time of flight mass spectrometry and machine learning | |
| Schulthess et al. | Use of the Bruker MALDI Biotyper for identification of molds in the clinical mycology laboratory | |
| Smedsgaard et al. | Metabolite profiling of fungi and yeast: from phenotype to metabolome by MS and informatics | |
| Higgs et al. | Rapid method to estimate the presence of secondary metabolites in microbial extracts | |
| Djuric et al. | Spatiotemporal proteomic profiling of human cerebral development | |
| Povey et al. | Rapid high-throughput characterisation, classification and selection of recombinant mammalian cell line phenotypes using intact cell MALDI-ToF mass spectrometry fingerprinting and PLS-DA modelling | |
| Rao et al. | Ambient DESI and LESA-MS analysis of proteins adsorbed to a biomaterial surface using in-situ surface tryptic digestion | |
| CN109254107A (en) | The general tea Fast Classification discrimination method of mandarin orange | |
| Turvey et al. | Identification of beer spoilage microorganisms using the MALDI Biotyper platform | |
| US20210080469A1 (en) | Anoliter-scale sample processing and mass spectrometry acquisition method for single cell proteomics | |
| JP6873317B2 (en) | Chromatographic mass spectrometry method and chromatograph mass spectrometer | |
| SE0200949D0 (en) | Method and system for curve quality control | |
| Rath et al. | Data-independent microbial metabolomics with ambient ionization mass spectrometry | |
| CN105849567B (en) | The identification of methicillin-resistant staphylococcus aureus (MRSA) | |
| Steppert et al. | Rapid in vitro differentiation of bacteria by ion mobility spectrometry | |
| Berendsen et al. | Identification of microorganisms grown in blood culture flasks using liquid chromatography–tandem mass spectrometry | |
| Nageswara Rao | Emerging liquid chromatography–mass spectrometry technologies improving dried blood spot analysis | |
| Dang et al. | Rapid diagnosis of TB using GC–MS and chemometrics | |
| Sholeh | Technology Integration in Islamic Education: Policy Framework and Adoption Challenges | |
| CN104156573B (en) | Chemical screening and deduplication method for penicillin compounds | |
| Fahrner et al. | Democratizing data-independent acquisition proteomics analysis on public cloud infrastructures via the Galaxy framework | |
| WO2018060523A3 (en) | Computer device for detecting an optimal candidate compound and methods thereof | |
| EP1327883A3 (en) | Combined metabolomic, proteomic and transcriptomic analysis from one, single sample and suitable statistical evaluation of data | |
| Zhu et al. | Algorithms push forward the application of MALDI–TOF mass fingerprinting in rapid precise diagnosis | |
| CN103076387A (en) | Identification method for writing time based on DART-TOF technique |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| C06 | Publication | ||
| PB01 | Publication | ||
| C10 | Entry into substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| GR01 | Patent grant | ||
| GR01 | Patent grant | ||
| CF01 | Termination of patent right due to non-payment of annual fee |
Granted publication date: 20170524 Termination date: 20180728 |
|
| CF01 | Termination of patent right due to non-payment of annual fee |