Concomitant Use of Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy and Chemometrics for Quantification of Multiple Adulterants in Roasted and Ground Coffee

<table class="table-group" id="tab4"><tr><td><table class="table"><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr class="thead"><td class="align_left">Model</td><td class="align_center">1st</td><td class="align_center">2nd</td><td class="align_center">3rd</td><td class="align_center">4th</td></tr><tr><td class="thead-hr" colspan="5"><hr/></td></tr><tr><td class="align_left">Number of calibration samples</td><td class="align_center">102</td><td class="align_center">92</td><td class="align_center">86</td><td class="align_center"><b>79</b></td></tr><tr><td class="align_left">Number of validation samples</td><td class="align_center">68</td><td class="align_center">68</td><td class="align_center">68</td><td class="align_center"><b>54</b></td></tr><tr><td class="align_left">LV</td><td class="align_center">8</td><td class="align_center">7</td><td class="align_center">8</td><td class="align_center"><b>8</b></td></tr><tr><td class="align_left">RMSEC (%)</td><td class="align_center">1.44</td><td class="align_center">1.19</td><td class="align_center">0.82</td><td class="align_center"><b>0.69</b></td></tr><tr><td class="align_left">RMSEP (%)</td><td class="align_center">2.42</td><td class="align_center">5.16</td><td class="align_center">4.76</td><td class="align_center"><b>2.00</b></td></tr><tr><td class="align_left"><span style="width: 12.4682ptpx;"><svg height="11.927pt" id="M36" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 12.4682 11.927" width="12.4682pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.086,3.132)"><path d="M387 400C387 425 348 451 303 451C247 451 176 414 132 376C69 322 24 228 24 148C24 43 74 -12 147 -12C211 -12 301 33 363 103L346 128C319 99 249 51 193 51C148 51 112 84 112 165C112 230 130 287 154 330C170 359 199 400 243 400C277 400 304 383 326 354C333 345 343 343 354 348C378 360 387 382 387 400Z" id="g50-100"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="411" vert-adv-y="411"></glyph.data></g></svg></span></td><td class="align_center">0.99</td><td class="align_center">0.99</td><td class="align_center">0.99</td><td class="align_center"><b>0.99</b></td></tr><tr><td class="align_left"><span style="width: 12.8335ptpx;"><svg height="11.927pt" id="M37" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 12.8335 11.927" width="12.8335pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.086,3.132)"><path d="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z" id="g185-40"></path><glyph.data ascent="989" descent="-303" horiz-adv-x="447" vert-adv-y="447"></glyph.data></g></svg></span></td><td class="align_center">0.99</td><td class="align_center">0.96</td><td class="align_center">0.96</td><td class="align_center"><b>0.99</b></td></tr><tr class="table-tr"><td colspan="5"><hr class="tbody-hr"/></td></tr></table></td></tr><tr class="table-fn"><td>LV: latent variables; <svg height="11.927pt" id="M38" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 12.4682 11.927" width="12.4682pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.086,3.132)"><path d="M387 400C387 425 348 451 303 451C247 451 176 414 132 376C69 322 24 228 24 148C24 43 74 -12 147 -12C211 -12 301 33 363 103L346 128C319 99 249 51 193 51C148 51 112 84 112 165C112 230 130 287 154 330C170 359 199 400 243 400C277 400 304 383 326 354C333 345 343 343 354 348C378 360 387 382 387 400Z" id="g50-100"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="411" vert-adv-y="411"></glyph.data></g></svg>: calibration correlation coefficient; <svg height="11.927pt" id="M39" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 12.8335 11.927" width="12.8335pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,8.086,3.132)"><path d="M219 86C216 168 211 250 206 337C201 410 189 448 163 448C131 448 79 396 43 344L60 322C91 359 110 375 118 375S132 358 136 298C141 238 152 81 155 -12H182C242 62 331 177 390 258C435 321 451 360 451 391C450 424 432 448 408 448C390 448 372 435 366 419C362 410 362 401 366 394C373 383 376 367 376 350C376 283 262 138 221 86H219Z" id="g185-40"></path><glyph.data ascent="989" descent="-303" horiz-adv-x="447" vert-adv-y="447"></glyph.data></g></svg>: validation correlation coefficient.<br/></td></tr></table>

Optimization of PLS model by detection and removal of outliers.

Journal of Spectroscopy

tab4

Table 4

Table 4: Concomitant Use of Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy and Chemometrics for Quantification of Multiple Adulterants in Roasted and Ground Coffee 

Table 4 | Concomitant Use of Fourier Transform Infrared Attenuated Total Reflectance Spectroscopy and Chemometrics for Quantification of Multiple Adulterants in Roasted and Ground Coffee 