Distance Between Two Bright Spots (1/nm)
STEP1: Take the raw image of Selected Area Electron Diffraction (SAED) from Transmission Electron Microscope (TEM)
STEP2: Now enter the distance (nm) between two bright spots into “Distance between 2 bright spots” column of the calculator. You should get the calculated result of d value in the field below.
NOTE: XRD peak position is calculated by taking Laser wavelength as 0.15418 and n value as 1. The distance is in reciprocal space. We have made the calculator such that if you measure the distance directly from 1/nm scale (as shown in image) it would give you the exact d value results.
Theory behind d value calculation:
Selected Area Electron Diffraction (SAED) is very important technique to determine the crystal structure of any material. It is a complementary technique in Transmission Electron Microscope (TEM), in which the Electrons are diffracted at a selected area and bright spots with dark background are observed as a result of this.
Distance between two bright spots (D) = 2 × Radius of that circle
The distance is in reciprocal space so we take inverse to convert it into real space
Thus, the formula for Interplanar spacing (d):
Interplanar spacing (d) = 2 / Distance between two bright spots
STEP1: Open the Raman spectra of the material, which is obtained from the instrument and calculator ID by IG ratio.
STEP2: Now enter the Wavelength of Laser used during the Raman Characterization; also measured ID/IG Ratio (for example 0.9733) in “ID/IG Ratio (D/G Peak)” column of the calculator. You should get the calculated results of the d value in the “Results” field.
Theory Behind Calculations:
The above calculator is based on the “Tuinstra Koenig Relation” to calculate the crystallite size by using Raman Spectroscopy.
Tuinstra Koenig Relation:
Crystallite Size (La) = 2.4×10^-10 × [Wavelength of Laser (nm)]^4 / ID:IG Ratio
Search by Group
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Min | Max | Peak Position | Group | Class | Peak Details |
---|---|---|---|---|---|
3584 | 3700 | 3584-3700 | O-H stretching | alcohol | medium, sharp |
3200 | 3550 | 3200-3550 | O-H stretching | alcohol | strong, broad |
3450 | 3550 | 3500 | N-H stretching | primary amine | medium |
3300 | 3400 | 3300-3400 | N-H stretching | aliphatic primary amine | medium |
3310 | 3350 | 3310-3350 | N-H stretching | secondary amine | medium |
2500 | 3300 | 2500-3300 | O-H stretching | carboxylic acid | strong, broad |
2700 | 3200 | 2700-3200 | O-H stretching | alcohol | weak, broad |
2800 | 3000 | 2800-3000 | N-H stretching | amine salt | strong, broad |
3267 | 3333 | 3267-3333 | C-H stretching | alkyne | strong, sharp |
3000 | 3100 | 3000-3100 | C-H stretching | alkene | medium |
2840 | 3000 | 2840-3000 | C-H stretching | alkane | medium |
2695 | 2830 | 2695-2830 | C-H stretching | aldehyde | medium |
2550 | 2600 | 2550-2600 | S-H stretching | thiol | weak |
2299 | 2399 | 2349 | O=C=O stretching | carbon dioxide | strong |
2225 | 2300 | 2250-2275 | N=C=O stretching | isocyanate | strong, broad |
2222 | 2260 | 2222-2260 | C≡N stretching | nitrile | weak |
2190 | 2260 | 2190-2260 | C≡C stretching | alkyne | weak |
2140 | 2175 | 2140-2175 | S-C≡N stretching | thiocyanate | strong |
2120 | 2160 | 2120-2160 | N=N=N stretching | azide | strong |
2100 | 2200 | 2150 | C=C=O stretching | ketene | |
2120 | 2145 | 2120-2145 | N=C=N stretching | carbodiimide | strong |
2100 | 2140 | 2100-2140 | C≡C stretching | alkyne | weak |
1990 | 2140 | 1990-2140 | N=C=S stretching | isothiocyanate | strong |
1900 | 2000 | 1900-2000 | C=C=C stretching | allene | medium |
1950 | 2050 | 2000 | C=C=N stretching | ketenimine | |
1650 | 2000 | 1650-2000 | C-H bending | aromatic compound | weak |
1768 | 1868 | 1818 | C=O stretching | anhydride | strong |
1785 | 1815 | 1785-1815 | C=O stretching | acid halide | strong |
1770 | 1800 | 1770-1800 | C=O stretching | conjugated acid halide | strong |
1725 | 1825 | 1775 | C=O stretching | conjugated anhydride | strong |
1770 | 1780 | 1770-1780 | C=O stretching | vinyl / phenyl ester | strong |
1710 | 1810 | 1760 | C=O stretching | carboxylic acid | strong |
1735 | 1750 | 1735-1750 | C=O stretchin | esters | strong |
1735 | 1750 | 1735-1750 | C=O stretching | δ-lactone | strong |
1700 | 1890 | 1745 | C=O stretching | cyclopentanone | strong |
1720 | 1740 | 1720-1740 | C=O stretching | aldehyde | strong |
1715 | 1730 | 1715-1730 | C=O stretching | α,β-unsaturated ester | strong |
1705 | 1725 | 1705-1725 | C=O stretching | aliphatic ketone | strong |
1706 | 1720 | 1706-1720 | C=O stretching | carboxylic acid | strong |
1680 | 1710 | 1680-1710 | C=O stretching | conjugated acid | strong |
1685 | 1710 | 1685-1710 | C=O stretching | conjugated aldehyde | strong |
1640 | 1740 | 1690 | C=O stretching | primary amide | strong |
1640 | 1690 | 1640-1690 | C=N stretching | imine / oxime | strong |
1666 | 1685 | 1666-1685 | C=O stretching | conjugated ketone | strong |
1630 | 1730 | 1680 | C=O stretching | secondary amide | strong |
1630 | 1730 | 1680 | C=O stretching | tertiary amide | strong |
1600 | 1700 | 1650 | C=O stretching | δ-lactam | strong |
1668 | 1678 | 1668-1678 | C=C stretching | alkene | weak |
1665 | 1675 | 1665-1675 | C=C stretching | alkene | weak |
1665 | 1675 | 1665-1675 | C=C stretching | alkene | weak |
1626 | 1662 | 1626-1662 | C=C stretching | alkene | medium |
1648 | 1658 | 1648-1658 | C=C stretching | alkene | medium |
1600 | 1650 | 1600-1650 | C=C stretching | conjugated alkene | medium |
1580 | 1650 | 1580-1650 | N-H bending | amine | medium |
1566 | 1650 | 1566-1650 | C=C stretching | cyclic alkene | medium |
1638 | 1648 | 1638-1648 | C=C stretching | alkene | strong |
1610 | 1620 | 1610-1620 | C=C stretching | α,β-unsaturated ketone | strong |
1500 | 1550 | 1500-1550 | N-O stretching | nitro compound | strong |
1435 | 1485 | 1465 | C-H bending | alkane | medium |
1400 | 1500 | 1450 | C-H bending | alkane | medium |
1380 | 1390 | 1380-1390 | C-H bending | aldehyde | medium |
1380-1385 | C-H bending | alkane | medium | ||
1395 | 1440 | 1395-1440 | O-H bending | carboxylic acid | medium |
1330 | 1420 | 1330-1420 | O-H bending | alcohol | medium |
1380 | 1415 | 1380-1415 | S=O stretching | sulfate | strong |
1380 | 1410 | 1380-1410 | S=O stretching | sulfonyl chloride | strong |
1000 | 1400 | 1000-1400 | C-F stretching | fluoro compound | strong |
1310 | 1390 | 1310-1390 | O-H bending | phenol | medium |
1335 | 1372 | 1335-1372 | S=O stretching | sulfonate | strong |
1335 | 1370 | 1335-1370 | S=O stretching | sulfonamide | strong |
1342 | 1350 | 1342-1350 | S=O stretching | sulfonic acid | strong |
1300 | 1350 | 1300-1350 | S=O stretching | sulfone | strong |
1266 | 1342 | 1266-1342 | C-N stretching | aromatic amine | strong |
1250 | 1310 | 1250-1310 | C-O stretching | aromatic ester | strong |
1200 | 1275 | 1200-1275 | C-O stretching | alkyl aryl ether | strong |
1020 | 1250 | 1020-1250 | C-N stretching | amine | medium |
1200 | 1225 | 1200-1225 | C-O stretching | vinyl ether | strong |
1163 | 1210 | 1163-1210 | C-O stretching | ester | strong |
1124 | 1205 | 1124-1205 | C-O stretching | tertiary alcohol | strong |
1085 | 1150 | 1085-1150 | C-O stretching | aliphatic ether | strong |
1087 | 1124 | 1087-1124 | C-O stretching | secondary alcohol | strong |
1050 | 1085 | 1050-1085 | C-O stretching | primary alcohol | strong |
1030 | 1070 | 1030-1070 | S=O stretching | sulfoxide | strong |
1040 | 1050 | 1040-1050 | CO-O-CO stretching | anhydride | strong, broad |
985 | 995 | 985-995 | C=C bending | alene | strong |
960 | 980 | 960-980 | C=C bending | alkene | strong |
885 | 895 | 885-895 | C=C bending | alkene | strong |
550 | 850 | 550-850 | C-Cl stretching | halo compound | strong |
790 | 840 | 790-840 | C=C bending | alkene | medium |
665 | 730 | 665-730 | C=C bending | aklene | strong |
515 | 690 | 515-690 | C-Br stretching | halo compound | strong |
500 | 600 | 500-600 | C-I stretching | halo compound | strong |
860 | 900 | 860-900 | C-H bending | 1,2,4-trisubstituted | strong |
860 | 900 | 860-900 | C-H bending | 1,3-disubstituted | strong |
790 | 830 | 790-830 | C-H bending | 1,4-disubstituted | strong |
790 | 830 | 790-830 | C-H bending | 1,2,3,4-tetrasubstituted | strong |
760 | 800 | 760-800 | C-H bending | 1,2,3-trisubstituted | strong |
735 | 775 | 735-775 | C-H bending | 1,2-disubstituted | strong |
730 | 770 | 730-770 | C-H bending | monosubstituted | strong |
680 | 720 | 680-720 | benzene derivative |
Peak Position (2θ)
FWHM (2θ)
X-Ray Wavelength
If your want our expert team to calculate Crystallite (grain) Size for you: Click Here…
STEP1: Open the XRD graph of the material, which is obtained from the instrument.
STEP2: Now zoom on the area for which you want to calculate the crystallite size and note down the angle at which peak is shown and peak Full Width at Half Maximum (FWHM).
STEP3: Now enter the measured Peak Position (i.e. 31.8) and peak FWHM (i.e. 0.5) in desire columns of the calculator. You should get the calculated results of the crystallite size in the “Calculated Result” field.
NOTE: Default value of wavelength of LASER is set is 0.15418 (Cu K-alpha), which is mostly used in the instruments.
Theory Behind Calculations:
X-Rays are having wavelength between 0.01nm to 10nm. Hence X-Rays can penetrate inside the crystal structure of any material very easily; and tells us the properties of material while coming out from that material. Which is why X-Ray spectroscopy is very useful technique for characterization of different types of materials. We can easily calculate the size of particles from Scherrer formula given:
Scherrer Formula:
Dp = (0.94 Χ λ) / (β Χ Cosθ)
Where, Dp = Average Crystallite size, β = Line broadening in radians, θ = Bragg angle, λ = X-Ray wavelength
What is FWHM?
NOTE: Please don’t worry about the β(in radians), All the calculations are made such that you can enter β (i.e. Full Width at Half Maximum) value directly in degree as shown in “Calculation Tutorial”
STEP1: Open the XRD graph of the material, which is obtained from the instrument.
STEP2: Now zoom on the area for which you want to calculate the d value and note down the angle at which peak is shown.
STEP3: Now enter the measured Peak Position (i.e. 31.8 degree) in “Peak Position (2 Theta)” column of the calculator. You should get the calculated results of the d value in the “Calculated Result” field.
NOTE: Default value of wavelength of LASER is set is 0.15418, which is mostly used in the instruments; and Order of Reflection is 1. You can also change these values as your desire if you want.
Theory Behind Calculations:
X-Rays are having wavelength between 0.01nm to 10nm. Hence X-Rays can penetrate inside the crystal structure of any material very easily; and tells us the properties of material while coming out from that material. Which is why X-Ray spectroscopy is very useful technique for characterization of different types of materials.
Bragg’s Law:
Order of Reflection (n) × Wavelength (λ) = 2 × Interplanar spacing (d) × Sinθ
So, Interplanar spacing can be calculated easily from the formula as:
Interplanar spacing (d) = Order of Reflection (n) × Wavelength (λ) / 2 × Sinθ
Total Area of Unknown Crystalinity Sample
Total Area of Known Crystalinity Sample
Percent Crystalinity of Known Sample
If your want our expert team to calculate Percent Crystallinity for you: Click Here
Area of Crystalline Region
Total Area (Crystalline+Amorphous)
If your want our expert team to calculate Percent Crystallinity for you: Click Here
Calculation Tutorial:
Method1: In this method, you need to take 2 samples. First sample which crystalinity need to be calculated i.e. unknown sample. Second sample should be the same material but with known crystalinity (you can buy known crystalinity sample). Now you need to perform the XRD for both unknown and known sample with same parameters.
STEP1: Enter the total area of sample which crystalinity need to be calculated i.e. unknown crystalinity sample (Area can be obtained from Originlab or any other analysis software).
STEP2: Enter the total area of known crystalinity sample.
STEP3: Enter the percent crystalinity of the known sample.
Method 2 This method is less accurate. In this you need to take the area of crystalline peaks (usually sharp and high intensity peaks) by leaving the amorphous peaks (usually broad and low intensity peaks).
STEP1: Enter the area of all crystaline peaks.
STEP2: Enter the total area of full two theta range.
Absorbance (a.u.)
Molar Absorptivity (L/mmol.cm)
Cell Length (cm)
STEP1:Open the absorbance graph of the solution, which is obtained from the UV Vis spectroscopy.
STEP2: Now zoom on the peak for which you want to calculate the concentration and note down the Absorbance value.
STEP3: Now enter the measured absorbance value (eg. 0.84) into the “Absorbance of Solution” column of the calculator; also enter the value of “Molar Absorptivity” (eg. 19400) of that material from the literature survey and “Solution Cell Length” (eg. 1 cm) in the next columns. You should get the calculated results of the band gap in the “Calculated Result” field.
NOTE: For accuracy you can make a solution for known concentration and enter the values of “Absorbance of Solution”, “Solution Cell Length” and “Known Concentration of Solution” in the given columns. You should get the value of “Molar Absorptivity” from the calculator.
Theory Behind Calculations:
Calculations are based on the Beer’s Lambert law given by:
A = ε l c
Where A = Absorbance of solution at a particular wavelength; ε = Molar Absorptivity; l = Length of Solution Cell; and c = Concentration of Solution (mol/dm3)
G Band Intensity
D Band Intensity
G Band Intensity
2D Band Intensity
Raman Spectroscopy is the best technique for the qualitative analysis of the Graphene.
Single, Double, Few & Multi Layer Graphene can be determined by the: Peak Position, Peak Intensity and Peak Broadening of the Raman Spectra. Ideal Raman Spectra for Graphene is given below:
FOR METHOD1: Calculations are based on the following relation:
C(ppm) = 1000000 × msolute / (msolvent + msolute)
Where msolute = Mass of solute, msolvent = Mass of solvent
FOR METHOD2/3: Calculations are based on the following relation:
x(ppm) = 10000 ⋅ x(%)
Where x(ppm) = Chemical concentration in ppm, x(%) = Percent of chemical.
Data of Standard/Reference
Quantum Efficiency
PL: Area Under Peak
UV Absorption
Refractive Index of Solvent
Data of Sample
PL: Area Under Peak
UV Absorption
Refractive Index of Solvent
The above calculator is based on following relation:
QY-sample = (QY-std * Abs-std * PL-sample * RefrativeIndex-sample^2) / (Abs-sample * PL-std * RefrativeIndex-std^2)
Note: UV-Vis absorption must be less than 0.1 (Intensity a.u.) to minimize the resorption of photons.
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