CN106501436A - A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing - Google Patents
A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing Download PDFInfo
- Publication number
- CN106501436A CN106501436A CN201611112008.2A CN201611112008A CN106501436A CN 106501436 A CN106501436 A CN 106501436A CN 201611112008 A CN201611112008 A CN 201611112008A CN 106501436 A CN106501436 A CN 106501436A
- Authority
- CN
- China
- Prior art keywords
- glyceride
- fatty acid
- mass spectrum
- high resolution
- spectrum
- 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.)
- Pending
Links
Classifications
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
- G01N30/02—Column chromatography
- G01N30/86—Signal analysis
- G01N30/8696—Details of Software
Abstract
The present invention relates to a kind of method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse is quickly set up, comprises the steps：（1）Compile the glyceride composition information of different oils and fatss, determine and constitute the corresponding fatty acid species of these glyceride, by fatty acid title, molecular formula, referred to as, in CHO element information typing Excel forms stand-by；（2）According to glyceride chemical equation, fatty acid and glycerol and glycerol ester molecule composing law is found out；（3）Programmed using computer programming language, according to permutation and combination method, list the fatty acid permutation and combination situation of all glyceride, according to molecule composing law, determine glyceride molecular formula；And according to naming method, generate glyceride title；（4）File format requirements are imported according to different manufacturers spectrum storehouse, the file comprising above-claimed cpd information is generated；（5）Above-mentioned file is imported to mass spectrum spectrum storehouse.The inventive method solves the problems, such as to be manually entered to waste time and energy, it is to avoid the transient error that is manually entered.
Description
Technical field
The present invention relates to a kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing, belong to chemical technology field.
Background technology
Oils and fatss claim oil also known as being in a liquid state under fat, room temperature, and solid-state is fat.Chemically conceptive it to be defined as fatty acid sweet
The mixture of oily three esters, natural oil are mainly made up of triglyceride（Account for more than 95%）, lipids about 1%～5%.Sweet
Oily three esters are generated by 1 glycerol molecule and 3 fatty acid molecule esterifications, constitute the fatty acid species of triglyceride and its sweet
Position on oily skeleton determines the nutritive value of Vegetable oil lipoprotein, also, the triglyceride that various oils and fatss have which each unique
Characteristic.Research vegetable oil triglyceride composition, to study oils and fatss nutritive value and vegetable oil adulterated have very important
Meaning.
High performance liquid chromatography-series connection quadrupole rod time-of-flight mass spectrometry (TOFMS), by high performance liquid chromatography separation and high resolution mass spectrum
Detection combines, and becomes a kind of simple and direct means for analyzing such sample, compares sample by one-level accurate mass data base accurate
The accurate mass number of molecular ion, Isotopic Distribution and abundance, carry out examination to glyceride in oils and fatss, need not consider that standard substance are purchased
Buy the problem of hardly possible.
As lubricant component is complicated, containing thousands compounds, manually setting up spectrum storehouse wastes time and energy, therefore
Eager demand is proposed to quickly setting up spectrum storehouse.
Content of the invention
It is an object of the invention to provide a kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing, so as to more preferably
Ground improves using effect, conveniently uses as needed.
To achieve these goals, technical scheme is as follows.
A kind of method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse is quickly set up, the method comprise the steps：
（1）The glyceride composition information of different oils and fatss is compiled, the corresponding fatty acid of glyceride constituted described in these is determined
Species, by described fatty acid title, molecular formula, referred to as, in CHO element information typing Excel forms stand-by；
（2）According to glyceride chemical equation, fatty acid and glycerol and glycerol ester molecule composing law is found out；
（3）Programmed using computer programming language, according to permutation and combination method, list the fatty acid permutation and combination of all glyceride
Situation, according to molecule composing law, determines glyceride molecular formula；And according to naming method, generate glyceride title；
（4）File format requirements are imported according to different manufacturers spectrum storehouse, the file comprising above-claimed cpd information is generated；
（5）Above-mentioned file is imported to mass spectrum spectrum storehouse.
Further, step（1）Excel forms be sheet1, first is classified as fatty acid title, and second is classified as molecule
Formula, the 3rd is classified as C atomic numbeies, and the 4th is classified as H atom number, and the 5th is classified as fatty acid abbreviation.
Further, step（2）In composing law be that the C atomic numbeies of glyceride add 3 for all fatty acid C atomic numbeies,
H atom number adds 2 for all fatty acid H atom numbers, and O atom number is 6.
Further, step（3）In computer programming language be programmed for the VBA of Excel institutes band, read Sheet1 respectively
The C atomic numbeies of middle fatty acid, H atom number and abbreviation, using 3 Do Loop Until Do statements, according to probability rule to sweet
On oily each Sn position of three esters, possible fatty acid carries out permutation and combination, calculates C atomic numbeies, H atom number and the name of glyceride
Claim.
Further, step（4）In different manufacturers spectrum storehouse import file format requirements, be Agilent Masshunter
The PCDL data bases of software, first is classified as compound name, and second is classified as molecular formula, by step（3）The compound name of generation
It is respectively written in the corresponding row of Sheet2 with molecular formula, saves as .CSV forms.
Further, step（5）In mass spectrum spectrum storehouse for Agilent Masshunter softwares PCDL data bases.
Further, the one-level spectrum storehouse that is set up includes diglyceride, monoglyceride, phospholipid, sphingolipid.
The beneficial effect of the invention is：The method of the present invention can be according to the component law of oils and fatss, by programming, quickly
One-level spectrum storehouse is generated, solving the problems, such as to be manually entered wastes time and energy, while avoiding the transient error being manually entered.
Description of the drawings
Fig. 1 is the flow chart that glyceride liquid phase high resolution mass spectrum one-level composes storehouse method for fast establishing in the present invention.
Specific embodiment
Below in conjunction with the accompanying drawings the specific embodiment of the present invention is described, to be better understood from the present invention.
Embodiment
Fig. 1 is the flow chart that glyceride liquid phase high resolution mass spectrum one-level composes storehouse method for fast establishing in the present invention.This enforcement
Glyceride liquid phase high resolution mass spectrum one-level in example composes the quick establishment step in storehouse：
1st, the glyceride composition information of different oils and fatss is compiled, the corresponding fatty acid kind of glyceride constituted described in these is determined
Class, by described fatty acid title, molecular formula, referred to as, in the Data Enter Excel forms such as CHO elements, be shown in Table 1；
1 fatty acid information table of table
| Fatty acid | Molecular formula | C | H | Abbreviation |
| C4:0 | C4H8O2 | 4 | 8 | 4:0 |
| C6:0 | C6H12O2 | 6 | 12 | 6:0 |
| c8:0 | C8H16O2 | 8 | 16 | 8:0 |
| c10:0 | C10H20O2 | 10 | 20 | 10:0 |
| c12:0 | C12H24O2 | 12 | 24 | 12:0 |
| C14:0 | C14H28O2 | 14 | 28 | 14:0 |
| C16:0 | C16H32O2 | 16 | 32 | 16:0 |
| C16:1 | C16H30O2 | 16 | 30 | 16:1 |
| C17:0 | C17H34O2 | 17 | 34 | 17:0 |
| C17:1 | C17H32O2 | 17 | 32 | 17:1 |
| C18:0 | C18H36O2 | 18 | 36 | 18:0 |
| C18:1 | C18H34O2 | 18 | 34 | 18:1 |
| C18:2 | C18H32O2 | 18 | 32 | 18:2 |
| C18:3 | C18H30O2 | 18 | 30 | 18:3 |
| C20:0 | C20H40O2 | 20 | 40 | 20:0 |
| C20:1 | C20H38O2 | 20 | 38 | 20:1 |
| C20:2 | C20H36O2 | 20 | 36 | 20:2 |
| C20:3 | C20H34O2 | 20 | 34 | 20:3 |
| C20:4 | C20H32O2 | 20 | 32 | 20:4 |
| C22:0 | C22H44O2 | 22 | 44 | 22:0 |
| C22:1 | C22H42O2 | 22 | 42 | 22:1 |
| C22:2 | C22H40O2 | 22 | 40 | 22:2 |
| C24:0 | C24H48O2 | 24 | 48 | 24:0 |
| C24:1 | C24H46O2 | 24 | 46 | 24:1 |
2nd, triglyceride molecular formula composing law is, the C atomic numbeies of glyceride add 3 for all fatty acid C atomic numbeies, H atom number
Add 2 for all fatty acid H atom numbers, O atom number is 6；
3rd, it is programmed using the VBA of Excel institutes band, reads the C atomic numbeies of fatty acid, H atom number and contracting in Sheet1 respectively
Write, using 3 Do Loop Until Do statements, according to probability rule to possible fat on each Sn position of triglyceride
Acid carries out permutation and combination, calculates C atomic numbeies, H atom number and the glyceride compounds title of glyceride；
4th, according to the PCDL Database Requirements of Agilent Masshunter softwares, first is classified as compound name, and second is classified as
Molecular formula, by step（3）The compound name and molecular formula of generation is respectively written into during Sheet2 arranges accordingly, and symbiosis is into 13824
Individual different compound, saves as .CSV forms；
5th, import in the PCDL data bases of Agilent Masshunter softwares, be shown in Table 2；
2 data base system compound list of table（Part）
| Compound Name | Formula | Mass | Anion | Cation | RT (min) | CAS | ChemSpider | IUPAC Name | Num Spectra |
| 4:0-4:0-4:0 | C15H26O6 | 302.1729 | 0 | ||||||
| 4:0-4:0-6:0 | C17H30O6 | 330.2042 | 0 | ||||||
| 4:0-6:0-4:0 | C17H30O6 | 330.2042 | 0 | ||||||
| 6:0-4:0-4:0 | C17H30O6 | 330.2042 | 0 | ||||||
| 4:0-4:0-8:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 4:0-6:0-6:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 4:0-8:0-4:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 6:0-4:0-6:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 6:0-6:0-4:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 8:0-4:0-4:0 | C19H34O6 | 358.2355 | 0 | ||||||
| 4:0-4:0-10:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 4:0-6:0-8:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 4:0-8:0-6:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 4:0-10:0-4:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 6:0-4:0-8:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 6:0-6:0-6:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 6:0-8:0-4:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 8:0-4:0-6:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 8:0-6:0-4:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 10:0-4:0-4:0 | C21H38O6 | 386.2668 | 0 | ||||||
| 4:0-4:0-12:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 4:0-6:0-10:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 4:0-8:0-8:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 4:0-10:0-6:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 4:0-12:0-4:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 6:0-4:0-10:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 6:0-6:0-8:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 6:0-8:0-6:0 | C23H42O6 | 414.2981 | 0 | ||||||
| 6:0-10:0-4:0 | C23H42O6 | 414.2981 | 0 | ||||||
| ...... |
6th, the first mass spectrometric data to gathering, call the spectrum that is set up in PCDL data bases as stated above using Mass hunter
Enter line retrieval in storehouse.
The above is the preferred embodiment of the present invention, it is noted that for those skilled in the art
For, under the premise without departing from the principles of the invention, some improvements and modifications can also be made, these improvements and modifications are also considered as
Protection scope of the present invention.
Claims (7)
1. a kind of method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse is quickly set up, it is characterised in that：The method include as
Lower step：
（1）The glyceride composition information of different oils and fatss is compiled, the corresponding fatty acid of glyceride constituted described in these is determined
Species, by described fatty acid title, molecular formula, referred to as, in CHO element information typing Excel forms stand-by；
（2）According to glyceride chemical equation, fatty acid and glycerol and glycerol ester molecule composing law is found out；
（3）Programmed using computer programming language, according to permutation and combination method, list the fatty acid permutation and combination of all glyceride
Situation, according to molecule composing law, determines glyceride molecular formula；And according to naming method, generate glyceride title；
（4）File format requirements are imported according to different manufacturers spectrum storehouse, the file comprising above-claimed cpd information is generated；
（5）Above-mentioned file is imported to mass spectrum spectrum storehouse.
2. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The step（1）Excel forms be sheet1, first is classified as fatty acid title, and second is classified as molecular formula, and the 3rd is classified as C
Atomic number, the 4th is classified as H atom number, and the 5th is classified as fatty acid abbreviation.
3. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The step（2）In composing law be that the C atomic numbeies of glyceride add 3 for all fatty acid C atomic numbeies, and H atom number is
All fatty acid H atom numbers add 2, and O atom number is 6.
4. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The step（3）In computer programming language be programmed for the VBA of Excel institutes band, read fatty acid in Sheet1 respectively
C atomic numbeies, H atom number and abbreviation, using 3 Do Loop Until Do statements, according to probability rule to triglyceride each
On Sn positions, possible fatty acid carries out permutation and combination, calculates C atomic numbeies, H atom number and the glyceride compounds of glyceride
Title.
5. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The step（4）In different manufacturers spectrum storehouse import file format requirements, be the PCDL of Agilent Masshunter softwares
Data base, first is classified as compound name, and second is classified as molecular formula, by step（3）The compound name and molecular formula of generation point
.CSV forms Xie Ru not saved as during Sheet2 arranges accordingly.
6. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The step（5）In mass spectrum spectrum storehouse for Agilent Masshunter softwares PCDL data bases.
7. the method that glyceride liquid phase high resolution mass spectrum one-level spectrum storehouse according to claim 1 is quickly set up, its feature exist
In：The one-level spectrum storehouse that is set up includes diglyceride, monoglyceride, phospholipid, sphingolipid.
Priority Applications (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201611112008.2A CN106501436A (en) | 2016-12-07 | 2016-12-07 | A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing |
Applications Claiming Priority (1)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| CN201611112008.2A CN106501436A (en) | 2016-12-07 | 2016-12-07 | A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing |
Publications (1)
| Publication Number | Publication Date |
|---|---|
| CN106501436A true CN106501436A (en) | 2017-03-15 |
Family
ID=58330613
Family Applications (1)
| Application Number | Title | Priority Date | Filing Date |
|---|---|---|---|
| CN201611112008.2A Pending CN106501436A (en) | 2016-12-07 | 2016-12-07 | A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing |
Country Status (1)
| Country | Link |
|---|---|
| CN (1) | CN106501436A (en) |
Citations (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1463291A (en) * | 2001-04-19 | 2003-12-24 | 赛弗根生物系统股份有限公司 | Biomolecule characterization using mass spectormetry and affinity tags |
| US20060053098A1 (en) * | 2004-09-03 | 2006-03-09 | Bio Wisdom Limited | System and method for creating customized ontologies |
| US20120126110A1 (en) * | 2009-05-29 | 2012-05-24 | Micromass Uk Limited | Method of Processing Mass Spectral Data |
| CN102622532A (en) * | 2012-02-27 | 2012-08-01 | 中国药科大学 | Method for building complex drug material group in vivo and vitro associated metabolic network |
| CN103278592A (en) * | 2013-05-17 | 2013-09-04 | 云南省烟草农业科学研究院 | Efficient acquiring method and system for gas chromatographic retention indices |
| CN103455616A (en) * | 2013-09-10 | 2013-12-18 | 广州金鉴检测科技有限公司 | Method and system for reading and analyzing SIMS (secondary ion mass spectroscopy) data |
| CN104317568A (en) * | 2014-09-18 | 2015-01-28 | 沈阳建筑大学 | Method for producing WinGAMESS input files in batches and method for producing corresponding batch processing files |
-
2016
- 2016-12-07 CN CN201611112008.2A patent/CN106501436A/en active Pending
Patent Citations (7)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN1463291A (en) * | 2001-04-19 | 2003-12-24 | 赛弗根生物系统股份有限公司 | Biomolecule characterization using mass spectormetry and affinity tags |
| US20060053098A1 (en) * | 2004-09-03 | 2006-03-09 | Bio Wisdom Limited | System and method for creating customized ontologies |
| US20120126110A1 (en) * | 2009-05-29 | 2012-05-24 | Micromass Uk Limited | Method of Processing Mass Spectral Data |
| CN102622532A (en) * | 2012-02-27 | 2012-08-01 | 中国药科大学 | Method for building complex drug material group in vivo and vitro associated metabolic network |
| CN103278592A (en) * | 2013-05-17 | 2013-09-04 | 云南省烟草农业科学研究院 | Efficient acquiring method and system for gas chromatographic retention indices |
| CN103455616A (en) * | 2013-09-10 | 2013-12-18 | 广州金鉴检测科技有限公司 | Method and system for reading and analyzing SIMS (secondary ion mass spectroscopy) data |
| CN104317568A (en) * | 2014-09-18 | 2015-01-28 | 沈阳建筑大学 | Method for producing WinGAMESS input files in batches and method for producing corresponding batch processing files |
Non-Patent Citations (4)
| Title |
|---|
| AGILENT TECHNOLOGIES, INC.: "《MassHunter Personal Compound Database and Library Manager Quick Start Guide》", 30 September 2014 * |
| 张岩艳 等著: "《活用Excel VBA让你的工作化繁为简》", 31 May 2016 * |
| 蒋万枫 等: "安捷伦化学工作站宏程序在农残快速分析中的应用_", 《现代科学仪器》 * |
| 邢立民: "天然油脂同分异构现象研究", 《内蒙古科技与经济》 * |
Similar Documents
| Publication | Publication Date | Title |
|---|---|---|
| Zhang et al. | Identification and quantification of triacylglycerols in human milk fat using ultra-performance convergence chromatography and quadrupole time-of-flight mass spectrometery with supercritical carbon dioxide as a mobile phase | |
| Wu et al. | Characterization of vegetable oils: detailed compositional fingerprints derived from electrospray ionization fourier transform ion cyclotron resonance mass spectrometry | |
| Baba et al. | Structural identification of triacylglycerol isomers using electron impact excitation of ions from organics (EIEIO)[S] | |
| Nosheen et al. | Fast comprehensive two-dimensional gas chromatography method for fatty acid methyl ester separation and quantification using dual ionic liquid columns | |
| Vetter et al. | Determination of furan fatty acids in food samples | |
| Ruiz-Jiménez et al. | Identification and quantification of trans fatty acids in bakery products by gas chromatography–mass spectrometry after dynamic ultrasound-assisted extraction | |
| Lay Jr et al. | Rapid characterization of edible oils by direct matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry analysis using triacylglycerols | |
| Ruiz-Samblás et al. | Application of selected ion monitoring to the analysis of triacylglycerols in olive oil by high temperature-gas chromatography/mass spectrometry | |
| Graziani et al. | Direct determination of 3-chloropropanol esters in edible vegetable oils using high resolution mass spectrometry (HRMS-Orbitrap) | |
| Weingart et al. | Establishment and application of a metabolomics workflow for identification and profiling of volatiles from leaves of Vitis vinifera by HS‐SPME‐GC‐MS | |
| Lucci et al. | Phytonutrient concentration and unsaturation of glycerides predict optimal harvest time for Elaeis oleifera× E. guineensis palm oil hybrids | |
| Teng et al. | In-depth lipidomic analysis of tri-, di-, and mono-acylglycerols released from milk fat after in vitro digestion | |
| Guodong et al. | Metabolomics reveals variation and correlation among different tissues of olive (Olea europaea L.) | |
| Sirbu et al. | Characterization of triacylglycerols in unfermented cocoa beans by HPLC-ESI mass spectrometry | |
| CN106501436A (en) | A kind of glyceride high resolution mass spectrum one-level composes storehouse method for fast establishing | |
| Huege et al. | Quantification of stable isotope label in metabolites via mass spectrometry | |
| Schlotterbeck et al. | Free fatty acid profiling in marine algae extract by LC‐MS/MS and isolation as well as quantification of the ω‐3 fatty acid hexadeca‐4, 7, 10, 13‐tetraenoic acid | |
| Radulović et al. | Average mass scan of the total ion chromatograms: A new gas chromatography–mass spectrometry derived variable for fast and reliable multivariate statistical treatment of essential oil compositional data | |
| Palyzová et al. | Enantiomeric separation of triacylglycerols containing fatty acids with a ring (cyclofatty acids) | |
| Anagbogu et al. | Lipidomic and metabolomic profiles of Coffea canephora L. beans cultivated in Southwestern Nigeria | |
| Palyzová et al. | Separation of triacylglycerols containing allenic and acetylenic fatty acids by enantiomeric liquid chromatography-mass spectrometry | |
| Lin et al. | Ratios of regioisomers of the molecular species of triacylglycerols in Lesquerella (Physaria fendleri) oil estimated by mass spectrometry | |
| Sakouhi et al. | Comparative analysis of triacylglycerols from Olea europaea L. fruits using HPLC and MALDI‐TOFMS | |
| Salazar et al. | Development and application of sub‐2‐μm particle CO2‐based chromatography coupled to mass spectrometry for comprehensive analysis of lipids in cottonseed extracts | |
| Moreau et al. | Analysis of wax esters in seven commercial waxes using C30 reverse phase HPLC |
Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| C06 | Publication | ||
| PB01 | Publication | ||
| SE01 | Entry into force of request for substantive examination | ||
| SE01 | Entry into force of request for substantive examination | ||
| RJ01 | Rejection of invention patent application after publication | ||
| RJ01 | Rejection of invention patent application after publication |
Application publication date: 20170315 |