CN103278592A - Efficient acquiring method and system for gas chromatographic retention indices - Google Patents
Efficient acquiring method and system for gas chromatographic retention indices Download PDFInfo
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Abstract
The invention discloses an efficient acquiring method and system for gas chromatographic retention indices. The method comprises a data acquisition step of acquiring retention data of an n-alkane sample and retention time RTx of unknown compounds through gas chromatographic analysis, a data input step of reading the carbon number, the retention time and the retention indices of the n-alkanes and the retention time RTx of the unknown compounds obtained in step A, and sequentially inputting the data into table cells of Excel, and a retention indices calculating step of setting a function in the Excel for judgment, and calculating the retention indices RI of the unknown compounds according to a corresponding formula in the corresponding table cells of the Excel if the retention time RTx of the unknown compounds is between the retention time of Cn and Cn+1 n-alkanes. The system comprises a gas chromatographic analysis module, a data input module and a data calculating module. By virtue of the method and the system disclosed by the invention, the Excel is used for simply and quickly calculating the retention indices of the unknown compounds in batches by reading the gas chromatographic analysis data.
Description
Technical field
The invention belongs to the computer-aided engineering technical field, be specifically related to a kind of method and system thereof of calculating unknown compound retention index in the gas chromatographic analysis simply, fast in batches.
Background technology
Vapor-phase chromatography can be separated complex sample effectively, and can carry out qualitative and quantitative analysis to component.Its quilitative method mainly contains that retention time is qualitative, retention index is qualitative and by qualitative with the Other Instruments coupling.The qualitative standard substance that needs of retention time, retention index is qualitative then can utilize the retention index in the document qualitative when no standard specimen, and method error can carry out compound important tool qualitatively thereby become less than 1% in the analytical chemistry.
Retention index retention index or Kovats Index(RI or KI) concept is to be proposed in 1958 by Kovats, is the retention of component is demarcated (this is more more accurate than the relative retention value orientation of only using a reference material) with two close its n-alkanes before and after respectively.The retention index of n-alkane is defined as 100 times that equal carbon number in this alkane molecule.For example the RI of normal hexane is 600, and normal heptane is 700.The RI of n-alkane and used chromatographic column, column temperature and other operating conditions are irrelevant, be compound almost it doesn't matter to gas chromatography separation condition (under the situation of similar chromatographic column filler) in the retention index on the gas chromatography, the compound retention index of calculating between the different experiments chamber has comparability.Accordingly, people can treat the retention index of qualitative compound and documentation compound by contrast, carry out the structure of compound and identify.For the analysis of general potpourri, adopt the constant temperature analytical approach; And for the analysis of the wideer complex component potpourri of boiling spread, generally adopt the method for temperature programme.Van Den Dool in 1963 etc. are through calculating the concept of introducing the linear temperature program retention index.Say that generally the measurement of retention temperature will bother a bit than the mensuration of retention time.Because retention temperature and retention time have the correlativity of height usually, so replace retention temperature to calculate retention index with retention time.
Because the retention index of compound on gas chromatography calculated the comparison that relates to compound retention time and n-alkane retention time, judges the position of compound in the continuous reservation queue of n-alkane.When the retention index of a large amount of compounds is calculated, adopt manually Calculation Method inefficiency according to this.Also have and adopt special workstation or third party's specific software to calculate retention index, but since drop into huge, not too practical when calculating retention index once in a while.Perhaps programme by computer programming languages such as C language and in batches calculate retention index, still, can not well grasp programming and the operation of C language etc. for most of analytical chemistry workers.Therefore, develop a kind of simply, efficient, and the retention index computing method that are suitable for most analytical chemistry workers have obvious practical significance.
Summary of the invention
One of purpose of the present invention is to provide a kind of method of calculating unknown compound retention index in the gas chromatographic analysis simply, fast in batches, and it two is to provide a kind of system that realizes purpose one.
First purpose of the present invention is achieved in that and comprises data acquisition, data input, retention index calculation procedure, specifically comprises:
A, data acquisition: reservation data and the unknown compound retention time of obtaining the n-alkane sample by gas chromatographic analysis
RT x
B, data input: the carbon number of the n-alkane that read step A obtains, retention time, retention index, the corresponding cell that inputs to electrical form software successively; Read the unknown compound retention time
RT x Input to the cell of electrical form software;
C, retention index are calculated: function is set in electrical form judges, if the unknown compound retention time
RT x Be between the retention time of Cn and two n-alkanes of Cn+1, then in the electrical form respective cells, calculate the retention index of unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
The present invention's second purpose is achieved in that and comprises gas chromatographic analysis module, data importing module, data computation module;
Described gas chromatographic analysis module is by analyzing carbon number, retention time, retention index and the unknown compound retention time that the n-alkane sample obtains n-alkane
RT x
Described data importing module is obtained the data of gas chromatographic analysis module acquisition and is inputed to the interior spreadsheet systems of module;
Described data computation module judgment data imports module and inputs to the unknown compound retention time in the spreadsheet systems in it
RT x Whether be between the retention time of Cn and two n-alkanes of Cn+1, if meet the retention index of then in the spreadsheet systems respective cells, calculating unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
The present invention obtains carbon number, retention time, retention index and the unknown compound retention time of n-alkane through gas chromatographic analysis
RT x Then the data of obtaining are inputed in the electronic form unit grid, utilize electrical form that function is set and carry out batch judgement automatically, eligible then judgement belongs to any analytical approach, and corresponding data is brought into the retention index that respective formula calculates unknown compound
RIThereby, finish the retention index of unknown compound
RICalculate in batches.The present invention adopts the spreadsheet functions function to judge, adopt the formula computing function to calculate automatically then, as long as the related function that retention index is calculated enrolls electronic form document in advance, when carrying out retention index calculating, import the retention time of n-alkane and unknown compound, just can obtain the corresponding retention index value of unknown compound at once.Than special workstation or third party's specific software dispose easily, cost is low, grasp easily than programming by computer programming languages such as C language, convenient, than hand computation more fast, efficient.
Description of drawings
Fig. 1 is method flow block diagram of the present invention;
Fig. 2 is the gas chromatogram of diesel oil+gasoline of the present invention;
Fig. 3 is n-alkane retention index inputting interface of the present invention;
Fig. 4 is unknown material retention time inputting interface of the present invention;
Fig. 5 is that unknown material retention index of the present invention is calculated the interface;
Fig. 6 is the I after computation process of the present invention is hidden;
Fig. 7 is system principle diagram of the present invention.
Among the figure: 100-data acquisition, the input of 200-data, the input of 210-n-alkane reservation data, 220-unknown compound keep the data input, the 300-retention index is calculated;
10-gas chromatographic analysis module, 20-data importing module, 30-data computation module.
Embodiment
The present invention is further illustrated below in conjunction with embodiment, but never in any form the present invention is limited, and any change or improvement based on training centre of the present invention is done all belong to protection scope of the present invention.
Shown in Fig. 1～6, the efficient acquisition methods of a kind of gas chromatography retention index of the present invention comprises data acquisition, data input, retention index calculation procedure, specifically comprises:
A, data acquisition: reservation data and the unknown compound retention time of obtaining the n-alkane sample by gas chromatographic analysis
RT x
The reservation data of straight chain (positive structure) alkane obtain to realize by the straight-chain paraffin that the gas chromatographic analysis carbon number increases continuously.The acquisition of n-alkane sample realizes by 1:1 mixed diesel and gasoline (various labels all can, the straight-chain paraffin of gasoline distributes and is about C4-C8, the straight-chain paraffin of diesel oil distributes and is about C8-C26).Mixed n-alkane sample is carried out gas chromatographic analysis.Analysis condition with treat that the chromatographiccondition that qualitative compound adopts is consistent.N-alkane sub-clustering outflow (as Fig. 2) successively on chromatogram.
B, data input: the carbon number of the n-alkane that read step A obtains, retention time, retention index, the corresponding cell that inputs to electrical form software successively; Read the unknown compound retention time
RT x Input to the cell of electrical form software;
As shown in Figure 3, a newly-built electrical form (as MS-Excel) document is from B3(the third line, secondary series) position begin according to carbon number from small to large order import carbon number, retention time and the retention index of n-alkane.Wherein, carbon number by the qualitative results of n-alkane with and chromatogram on the rule ordering can know that the retention time data are obtained by the chromatogram of n-alkane, n-alkane retention index value multiply by 100 for its carbon number as can be known by the retention index definition.For example, the n-alkane retention index of C6 is 600.Because the carbon number of n-alkane is continuous variation in gasoline-diesel samples, only need the carbon number of the initial n-alkane of input, all the other carbon numbers can be realized automatic input with+1 functional form.Because the retention index of regulation n-alkane multiply by 100 for its carbon number in the definition, therefore can multiply by carbon number realization input automatically by setting 100.Finally, only need the carbon number of the initial n-alkane of input and the retention time of all n-alkanes to get final product.Figure Oxford gray Regional Representative data input area.
As shown in Figure 4, from secondary series, the retention time of certain delegation (for example the third line) input unknown compound below n-alkane input data.According to the carbon number range N(of n-alkane for example, the n-alkane data comprise from C6-C25, N=20 carbon number range then), the capable input of N-1 electrical form (as MS-Excel) function below n-alkane retention time line of input makes the retention time data of the capable data that obtain of below N-1 of n-alkane retention time line of input and retention time line of input identical.Adjust the columns of input function according to actual needs.If for example we once have 200 unknown compounds need carry out retention index calculating at most.Then begin all to import same functions to 201 row from secondary series.
C, retention index are calculated: function is set in electrical form judges, if the unknown compound retention time
RT x Be between the retention time of Cn and two n-alkanes of Cn+1, then in the electrical form respective cells, calculate the retention index of unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
As shown in Figure 5, from the retention index computing formula as can be known, calculating comprised for two steps.The first step determines that the unknown compound retention time is between the retention time of which two continuous n-alkane, namely determines the n value among the Cn.Second step inputed to the retention index computing formula with the n-alkane of input before and the retention time of unknown compound, obtained the retention index calculated value.Take screening method herein, begin screening from the lowest number of carbons of n-alkane, add conditional function and judge.When the retention time of unknown compound just is between the retention time of two continuous n-alkanes, judge that what adopt is any analytical approach, and bring corresponding numerical value into after the judgement respective formula, calculate the retention index value.Examples of functions is IF ($F$3=" temperature programme ", IF (B25 〉=$C3, IF (B25＜$C4, $D3+100* (B25-$C3)/($C4-$C3))), IF (B25 〉=$C3, IF (B25＜$C4 ， $D3+100* (LOG10 (B25-$H$2)-LOG10 ($C3-$H$2))/(LOG10 ($C4-$H$2)-LOG10 ($C3-$H$2))))), alphanumeric represents the value of ranks position in the electrical form (as MS-Excel) in the function, representative locking row or column.Calculate and import example and see Fig. 5, have only one in every row as can be seen and calculate retention index, all the other conditions do not meet, and are judged as false.At last, the value that calculates in each row is carried out read group total.Because the false value is defaulted as 0, so summed result our needed retention index value just.At last the computation process row is hidden, only kept n-alkane data line of input, unknown material retention time line of input and retention index output row, as shown in Figure 6.
Described electrical form software is MS-Excel or Kingsoft WPS form.
As preferably, the data of described step B are input as manual input or call from gas chromatographicanalyzer by data-interface and import by the electrical form software format.
Described data-interface is the Com interface of MS-Excel.
Described n-alkane sample obtains by 1:1 mixed diesel and gasoline.
As preferably, the carbon number of the n-alkane that described steps A is obtained by the qualitative results of n-alkane with and chromatogram on the rule ordering obtain, the retention time of described n-alkane is obtained by the chromatogram of n-alkane, and the retention index value of described n-alkane multiply by 100 by its carbon number and obtains.
As preferably, the unknown compound retention time that reads among the described step B
RT x Input to electrical form software wherein delegation or the interior cell of row successively, according to the carbon number range N of n-alkane, in the unknown compound retention time
RT x Below or the right-hand input N-1 row or column data of line of input or input row make the data of whole N-1 row or column identical with the data of unknown compound retention time RTx line of input or input row;
Among the described step C, in the cell of electrical form, successively from the lowest number of carbons of n-alkane, when the retention time of unknown compound
RT x Be between the retention time of Cn and two n-alkanes of Cn+1, judge the analytical approach of employing and bring corresponding numerical value into corresponding formula, calculate the retention index value, otherwise be judged as false, at last the value that calculates in each row carried out read group total and obtain unknown compound retention index value.
As shown in Figure 7, the system that efficiently obtains of a kind of gas chromatography retention index of the present invention comprises gas chromatographic analysis module 10, data importing module 20, data computation module 30;
Described gas chromatographic analysis module 10 is by analyzing carbon number, retention time, retention index and the unknown compound retention time that the n-alkane sample obtains n-alkane
RT x
Described data importing module 20 is obtained the data of gas chromatographic analysis module 10 acquisitions and is inputed to the interior spreadsheet systems of module;
Described data computation module 30 comprises electrical form software, shown in data computation module 30 judgment data import module 20 and input to the unknown compound retention time in spreadsheet systems in it
RT x Whether be between the retention time of Cn and two n-alkanes of Cn+1, if meet the retention index of then in the spreadsheet systems respective cells, calculating unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
Described spreadsheet systems is MS-Excel system or Kingsoft WPS form system.
Embodiment 1:
The retention index of unknown compound calculating in the dichloromethane extract gas chromatography-mass spectrometry analysis in the tobacco sample: diesel oil-gasoline biased sample is analyzed (Fig. 2) according to the gas chromatography-mass spectrum condition of tobacco sample, export the retention time of C8-C26 n-alkane to newly-built MS-Excel document, and carbon number (Fig. 3 of input C8, gray area), all the other carbon numbers multiply by 100 form with+1 functional form and corresponding retention index with its carbon number and calculate automatically; Order is imported compound retention time undetermined in delegation, and according to n-alkane carbon number range N=19,18 row drag compound retention time undetermined and are packed into identical data (as shown in Figure 4) below n-alkane retention time line of input.Newline in MS-Excel, take screening method, begin screening from the lowest number of carbons of n-alkane, adding conditional function judges, when the retention time of unknown compound just is between the retention time of two continuous n-alkanes, bring corresponding numerical value into formula, calculate the retention index value; (as shown in Figure 5), have only one in every row and calculate retention index, all the other conditions do not meet, and are judged as false, and the value that calculates in each row is carried out read group total at last.Because the false value is defaulted as 0, so summed result our needed retention index value just.At last the computation process row is hidden, only kept n-alkane data line of input, unknown material retention time line of input and retention index output row.Therefore, it is " retention time " hurdle that the retention time data of 2.303,2.732,3.107,3.31,3.657 unknown compound input to " treating qualitative compound " district with the retention time that obtains in the dichloromethane extract gas chromatography-mass spectrometry analysis in the tobacco sample, system is according to function setup, and the retention index that calculates above unknown compound automatically is 823.1,877.8,920.0,940.2,974.7.
Embodiment 2:
Data acquisition modes (GC conditions) is identical with embodiment 1, and the n-alkane carbon number range is identical with embodiment.It is " retention time " hurdle that the retention time data of 5.181,5.483,5.935,6.105,6.155 unknown compound input to " treating qualitative compound " district with the retention time that obtains, system is according to function setup, and the retention index that calculates above unknown compound automatically is 1124.9,1156.1,1203.0,1222.0,1227.6.
Embodiment 3:
Data acquisition modes (GC conditions) is identical with embodiment 1, and the n-alkane carbon number range is identical with embodiment.It is " retention time " hurdle that the retention time data of 7.893,8.086,8.708,9.946,10.749 unknown compound input to " treating qualitative compound " district with the retention time that obtains, system is according to function setup, and the retention index that calculates above unknown compound automatically is 1435.2,1460.4,1544.3,1720.0,1820.9.
Embodiment 4:
Data acquisition modes (GC conditions) is identical with embodiment 1, and the n-alkane carbon number range is identical with embodiment.It is " retention time " hurdle that the retention time data of 11.712,12.51,13.137,13.313,13.698 unknown compound input to " treating qualitative compound " district with the retention time that obtains, system is according to function setup, and the retention index that calculates above unknown compound automatically is 1921.3,1994.0,2043.1,2056.6,2086.1.
Embodiment 5:
Data acquisition modes (GC conditions) is identical with embodiment 1, and the n-alkane carbon number range is identical with embodiment.It is " retention time " hurdle that the retention time data of 14.221,17.208,18.551,20.961,17.571 unknown compound input to " treating qualitative compound " district with the retention time that obtains, system is according to function setup, and the retention index that calculates above unknown compound automatically is 2122.6,2305.3,2374.9,2528.5,2324.2.
Claims (9)
1. the efficient acquisition methods of a gas chromatography retention index is characterized in that comprising data acquisition, data input, retention index calculation procedure, specifically comprises:
A, data acquisition: reservation data and the unknown compound retention time of obtaining the n-alkane sample by gas chromatographic analysis
RT x
B, data input: the carbon number of the n-alkane that read step A obtains, retention time, retention index, the corresponding cell that inputs to electrical form software successively; Read the unknown compound retention time
RT x Input to the cell of electrical form software;
C, retention index are calculated: function is set in electrical form judges, if the unknown compound retention time
RT x Be between the retention time of Cn and two n-alkanes of Cn+1, then in the electrical form respective cells, calculate the retention index of unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
2. the efficient acquisition methods of gas chromatography retention index according to claim 1 is characterized in that described electrical form software is MS-Excel or Kingsoft WPS form.
3. the efficient acquisition methods of gas chromatography retention index according to claim 1 and 2, the data that it is characterized in that described step B are input as manual input or call from gas chromatographicanalyzer by data-interface and import by the electrical form software format.
4. the efficient acquisition methods of gas chromatography retention index according to claim 3 is characterized in that described data-interface is the Com interface of MS-Excel.
5. the efficient acquisition methods of gas chromatography retention index according to claim 1 is characterized in that described n-alkane sample obtains by 1:1 mixed diesel and gasoline.
6. the efficient acquisition methods of gas chromatography retention index according to claim 1 or 5, the carbon number that it is characterized in that the n-alkane that described steps A is obtained by the qualitative results of n-alkane with and chromatogram on the rule ordering obtain, the retention time of described n-alkane is obtained by the chromatogram of n-alkane, and the retention index value of described n-alkane multiply by 100 by its carbon number and obtains.
7. the efficient acquisition methods of gas chromatography retention index according to claim 1 is characterized in that the unknown compound retention time that reads among the described step B
RT x Input to electrical form software wherein delegation or the interior cell of row successively, according to the carbon number range N of n-alkane, in the unknown compound retention time
RT x Below or the right-hand input N-1 row or column data of line of input or input row make data and the unknown compound retention time of whole N-1 row or column
RT x The data of line of input or input row are identical;
Among the described step C, in the cell of electrical form, successively from the lowest number of carbons of n-alkane, when the retention time of unknown compound
RT x Be between the retention time of Cn and two n-alkanes of Cn+1, judge the analytical approach of employing and bring corresponding numerical value into corresponding formula, calculate the retention index value, otherwise be judged as false, at last the value that calculates in each row carried out read group total and obtain unknown compound retention index value.
8. the system that efficiently obtains of a gas chromatography retention index is characterized in that comprising gas chromatographic analysis module (10), data importing module (20), data computation module (30);
Described gas chromatographic analysis module (10) is by analyzing carbon number, retention time, retention index and the unknown compound retention time that the n-alkane sample obtains n-alkane
RT x
Described data importing module (20) is obtained the data of gas chromatographic analysis module (10) acquisition and is inputed to the interior spreadsheet systems of module;
Described data computation module (30) comprises electrical form software, shown in data computation module (30) judgment data import module (20) and input to the unknown compound retention time in spreadsheet systems in it
RT x Whether be between the retention time of Cn and two n-alkanes of Cn+1, if meet the retention index of then in the spreadsheet systems respective cells, calculating unknown compound as follows
RI:
Temperature programme:
Constant temperature:
In the formula:
nThe carbon number of Cn when the retention time of expression unknown compound is between the retention time of Cn and two n-alkanes of Cn+1,
RT n , RT N+1 ,
RT x And
RT 0 Represent the retention time of Cn, Cn+1, unknown compound and solvent respectively.
9. the system that efficiently obtains of gas chromatography retention index according to claim 8 is characterized in that comprising that described spreadsheet systems is MS-Excel system or Kingsoft WPS form system.
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